21589810
  -OEChem-09272320532D

 79 83  0     1  0  0  0  0  0999 V2000
    5.6591    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582    1.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1892   -1.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174   -3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -1.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7931   -1.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8831   -1.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251   -1.0068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -2.5552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6752   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    0.4932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7771   -3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191    0.5279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9562   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251   -2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252   -1.0276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3252    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4430   -3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495   -3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5854    3.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3798   -3.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1934    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127   -2.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -2.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -2.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1451    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216   -1.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8477    2.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -4.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -4.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -4.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -4.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -3.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6951    0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374   -3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5852   -3.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3615   -2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436    4.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
  1 72  1  0  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
 26  3  1  1  0  0  0
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 28  4  1  6  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 36  1  6  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  1  0  0  0
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 10 20  1  0  0  0  0
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 11 18  1  0  0  0  0
 11 25  1  1  0  0  0
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 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 46  1  6  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 27 31  2  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 73  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21589810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwYMGAAAAAAEDAAAAAGgAACAAADxSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAAAAAgQFAIAIQAiQAAEwAAEIAHA4PwPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetoxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e]isobenzofuran-4-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e]isobenzofuran-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,4<I>S</I>,5<I>a</I><I>S</I>,5<I>b</I><I>R</I>,7<I>a</I><I>S</I>,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>,13<I>R</I>,13<I>a</I><I>S</I>,13<I>b</I><I>R</I>)-1-acetyloxy-13-hydroxy-5<I>b</I>,8,8,11<I>a</I>,13<I>a</I>-pentamethyl-1,4,5,5<I>a</I>,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>b</I>-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-5b,8,8,11a,13a-pentamethyl-13-oxidanyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetoxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthr[2,1-e]isobenzofuran-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYIQDOVNWPEWRJ-JVQIYTTCSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
488.31378912

> <PUBCHEM_MOLECULAR_FORMULA>
C29H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1=COC5OC(=O)C)C)O)C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.31378912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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  5
10  37  6
11  25  5
12  38  6
18  46  6
26  3  5
28  4  6
7  21  5
8  36  6
9  22  5

$$$$