Untitled Document-5
  Mrv0541 02231218292D          

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M  END
> <DATABASE_ID>
BMDB0000371

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])CCC2CC(O)CC(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-JZBKOBKOSA-N

> <FORMULA>
C24H40O5

> <MOLECULAR_WEIGHT>
408.5714

> <EXACT_MASS>
408.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.45691781914301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,10S,11S,14R,15R)-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>
97.99

> <JCHEM_REFRACTIVITY>
110.66869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,10S,11S,14R,15R)-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>
BMDB0000371

> <GENERIC_NAME>
1,3,12-Trihydroxycholan-24-oic acid

> <SYNONYMS>
1,3,12-trihydroxy-5b-Cholanoate; 1,3,12-trihydroxy-5b-Cholanoic acid; 1,3,12-trihydroxy-Cholan-24-oate; 1,3,12-trihydroxy-Cholan-24-oic acid; 1,3,12-Trihydroxycholan-24-oate; 1,3,12-Trihydroxycholan-24-oic acid

$$$$