Mrv0541 02231219322D          

 32 35  0  0  1  0            999 V2000
    7.3145   -9.6134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145  -10.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6000   -9.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000  -10.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855  -10.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7435   -9.6134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7435  -10.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -9.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0289  -10.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4580   -8.3759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4580   -9.2009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6979   -8.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0291   -8.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2426   -8.1209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7275   -8.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427   -9.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5141   -7.3419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3245   -7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5960   -6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4039   -6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9430   -6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6774   -5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -8.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   -7.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835   -7.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132  -11.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826  -10.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1166   -8.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555   -8.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -9.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 18 24  1  6  0  0  0
  1 25  1  1  0  0  0
 11 26  1  1  0  0  0
 13 27  1  1  0  0  0
  2 28  1  1  0  0  0
  7 29  1  1  0  0  0
 15 30  1  6  0  0  0
  9 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002431

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1

> <INCHI_KEY>
OBUOWZOYJNAMCZ-ORVKXXEISA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.5726

> <EXACT_MASS>
376.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27638007853689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.177977780666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656369097671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.396310927517732

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.52729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12b-hydroxy-5b-cholanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002431

> <GENERIC_NAME>
12b-Hydroxy-5b-cholanoic acid

> <SYNONYMS>
12-hydroxy-(5b,12b)-Cholan-24-oate; 12-hydroxy-(5b,12b)-Cholan-24-oic acid; 12b-hydroxy-5b-Cholan-24-oate; 12b-hydroxy-5b-Cholan-24-oic acid; 12b-Hydroxy-5b-cholanic acid; 12b-Hydroxy-5b-cholanoate; 12b-Hydroxy-5b-cholanoic acid; 12beta-Hydroxy-5beta-cholanoate; 12beta-Hydroxy-5beta-cholanoic acid

$$$$