5471851
  -OEChem-09272320512D

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   10.7745    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    2.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1527    1.6720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6229    1.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2847    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6708    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5471851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1000

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAgQAAAAAAAAECAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEgAAIgAPKyPCPgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylene-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(1-methylethenyl)-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methyleneheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,3<I>a</I><I>R</I>,6<I>S</I>,7<I>S</I>,9<I>b</I><I>R</I>)-6-(2-carboxyethyl)-2-hydroxy-3<I>a</I>,6,9<I>b</I>-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(3-hydroxy-3-oxopropyl)-3a,6,9b-trimethyl-2-oxidanyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylidene-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-7-isopropenyl-3a,6,9b-trimethyl-1,2,3,4,7,8-hexahydrobenz[e]inden-3-yl]-5-isopropyl-hex-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21-,22+,25-,27+,29+,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVAQLXUMUVEKGR-SMFZDKLCSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
498.33452456

> <PUBCHEM_MOLECULAR_FORMULA>
C31H46O5

> <PUBCHEM_MOLECULAR_WEIGHT>
498.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C2=CCC(C3(C)CCC(=O)O)C(=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(CC=C3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.33452456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10  1  6
13  22  5
17  24  5
19  26  5
6  15  5
7  16  6
8  37  6

$$$$