Mrv0541 02231218272D          

 29 32  0  0  1  0            999 V2000
   13.8286   -7.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080   -8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1192   -7.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4785   -6.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046  -10.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822  -10.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2203   -8.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224   -9.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487   -6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633   -9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857   -9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5303   -8.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185   -7.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2206   -9.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7484   -8.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9430   -9.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759  -10.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143   -9.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473  -10.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2526   -8.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2086   -5.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0536  -10.8829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7920   -9.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9590   -8.4639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6249  -10.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2687   -7.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4788   -4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3985   -5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375  -11.7077    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
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
 17  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7  8  1  0  0  0  0
 16  8  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 18 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000330

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](CCC(O)=O)C1CCC2C3CCC4[C@@H](O)[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17?,18?,19+,20-,22+,23-,24+/m0/s1

> <INCHI_KEY>
FRYVQXCDSBCDAU-IQXKVUNVSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.35659603873254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[(2R,5R,6R,15R,16S)-5,6,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.794309376666666

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.754921076716371

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656368753415

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963111188992342

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
110.48129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R,5R,6R,15R,16S)-5,6,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000330

> <GENERIC_NAME>
3a,4b,12a-Trihydroxy-5b-cholanoic acid

> <SYNONYMS>
3a,4b,12a-Trihydroxy-5b-cholanoate; 3a,4b,12a-Trihydroxy-5b-cholanoic acid

$$$$