Mrv0541 02231218322D          

 32 35  0  0  1  0            999 V2000
   11.2815   -9.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1164  -10.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851  -10.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0987  -11.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967   -9.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8606   -8.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305  -11.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4196  -10.9633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5184  -10.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -8.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2076   -9.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2750   -8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040  -11.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8587   -9.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769   -7.7765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9931  -11.0468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5666  -11.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -10.1397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6341   -9.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0606   -9.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3038   -9.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7807   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9449  -10.2231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0124   -8.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8775  -11.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9054   -7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4378   -8.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2664   -8.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5445   -7.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457  -11.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5626   -7.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988   -8.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
 18  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 11  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 20 14  1  0  0  0  0
 22 15  1  0  0  0  0
 16 23  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 15 29  1  6  0  0  0
  8 30  1  1  0  0  0
 16  4  1  6  0  0  0
 19  3  1  6  0  0  0
 20  2  1  6  0  0  0
 18  1  1  1  0  0  0
 31 28  2  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000460

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)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-MKYSPFRDSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.896619678382535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
108.24569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000460

> <GENERIC_NAME>
7-Hydroxy-3-oxocholanoic acid

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

$$$$