Mrv1652303211822422D          

 35 38  0  0  1  0            999 V2000
   -0.9665    3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2422    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8058    3.0508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5543    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    2.9056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1816    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    6.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    6.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    4.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0861    2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  6  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 14 29  1  1  0  0  0
 15 30  1  6  0  0  0
 31 17  1  0  0  0  0
 18 32  1  1  0  0  0
 19 33  1  1  0  0  0
 34 20  1  0  0  0  0
 22 35  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000503

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](C)(CCC(O)=O)C1([H])CC[C@@]2([H])[C@]3([H])C([H])(O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17?,18+,19+,20?,22+,23+,24-/m1/s1

> <INCHI_KEY>
KNVADAPHVNKTEP-VWEUZOFESA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35099151280077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.920806325333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.9878464561783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595945445459592

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5821739475897946

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
108.24569999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000503

> <GENERIC_NAME>
7a-Hydroxy-3-oxo-5b-cholanoic acid

> <SYNONYMS>
(5b,7a)-7-hydroxy-3-oxo-Cholan-24-oate; (5b,7a)-7-hydroxy-3-oxo-Cholan-24-oic acid; 7a-Hydroxy-3-oxo-5b-cholanoate; 7a-hydroxy-3-oxo-5b-cholanoic acid

$$$$