Mrv0541 02231218272D          

 29 32  0  0  1  0            999 V2000
   10.2415   -5.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7576   -7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -6.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6487   -9.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3293   -9.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1802   -7.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482   -8.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8242   -5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -9.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -8.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4580   -7.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -6.0519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9046   -9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -9.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2657   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453   -6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   -7.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0969   -8.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1386   -6.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6155   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410   -8.5675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8827   -7.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7993   -9.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -7.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -5.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2132   -5.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
 23  2  1  1  0  0  0
 24  3  1  1  0  0  0
  4 13  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
 14  5  1  0  0  0  0
 16  6  1  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  1  0  0  0
 20 23  1  0  0  0  0
 21 27  1  6  0  0  0
 21 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000326

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CCC(O)=O)C1CCC2C3CCC4C[C@H](O)C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15+,16?,17?,18?,19?,20-,21+,23+,24-/m1/s1

> <INCHI_KEY>
DAKYVYUAVGJDRK-LFMRMFNLSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.462095092612465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(2S,3R,5S,15R,16S)-3,5,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.4876541806666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.504114691409988

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656368792817

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963359038911446

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
110.66869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,3R,5S,15R,16S)-3,5,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000326

> <GENERIC_NAME>
1b,3a,12a-Trihydroxy-5b-cholanoic acid

> <SYNONYMS>
1,3,12-trihydroxy-(5b)-Cholan-24-oate; 1,3,12-trihydroxy-(5b)-Cholan-24-oic acid; 1b,3a,12a-trihydroxy-5b-cholan-24-oate; 1b,3a,12a-trihydroxy-5b-cholan-24-oic acid; 1b,3a,12a-Trihydroxy-5b-cholanoate; 1b,3a,12a-Trihydroxy-5b-cholanoic acid

$$$$