5484385
  -OEChem-09272320522D

 90 93  0     1  0  0  0  0  0999 V2000
   11.6550   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6712    1.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0713   -0.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2591   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0713   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6000   -3.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6084   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    2.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4716    0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6576    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9367   -0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7825   -0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -3.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -3.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -4.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -4.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1251   -3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451   -2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746    1.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956   -0.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5048   -4.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -5.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -4.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -4.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -5.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787   -4.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5717    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4074    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2778    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -4.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -4.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9644    3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4613    5.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    4.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7740    3.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528    4.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5183    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 75  1  0  0  0  0
 24  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 30  1  0  0  0  0
  3 78  1  0  0  0  0
  4 30  2  0  0  0  0
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  6  8  1  0  0  0  0
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 10 12  2  0  0  0  0
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 11 19  1  0  0  0  0
 11 40  1  6  0  0  0
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 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
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 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 31  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 33  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAABgCIAgDSCAAAAAAgAAAACAEAAAgAEBIAAQACQAAEgAAIAAPKyPCPgAAAAAAAAABAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylene-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methyleneheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>,17<I>R</I>)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-16-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylidene-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VDYCLYGKCGVBHN-DRCQUEPLSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
528.38147475

> <PUBCHEM_MOLECULAR_FORMULA>
C33H52O5

> <PUBCHEM_MOLECULAR_WEIGHT>
528.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.38147475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
11  40  6
24  2  5
23  29  5
6  21  5
7  22  6
8  39  6
9  26  5

$$$$