16219478
  -OEChem-02021014342D

 68 71  0     1  0  0  0  0  0999 V2000
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   11.7640    3.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    0.3403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.1597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.6597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750    0.6450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0628    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -2.7290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.9288    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1857    1.5956    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.4121   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.2154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1642    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    2.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4534    2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9460   -3.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3783    2.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    1.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3707    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
16219478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAHIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
DGABKXLVXPYZII-QMUAXRJGSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
392.29266

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.572

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.29266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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_SUBSTANCE_ID>
24895601

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
H3878_SIGMA

> <PUBCHEM_SUBSTANCE_SYNONYM>
3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid
H3878_SIGMA
Hyodeoxycholic acid

> <PUBCHEM_XREF_EXT_ID>
H3878_SIGMA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/H3878?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_CID_ASSOCIATIONS>
16219478  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  1  3
10  32  3
11  33  3
24  2  3
21  26  3
5  29  3
6  19  3
7  30  3
8  31  3
9  22  5

$$$$