Mrv0541 02241203482D          

 31 34  0  0  1  0            999 V2000
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   15.6109  -11.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5959   -9.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528  -10.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650  -11.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5069  -10.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012166

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](C1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18?,20?,21?,23?,24-,25-,27+,28+/m0/s1

> <INCHI_KEY>
RODBXVVNKJCWQR-KLZNZPMLSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.663

> <EXACT_MASS>
430.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.15866025503658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.447883179333331

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.95987356799279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599002345072687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9369127811123397

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
126.43579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012166

> <GENERIC_NAME>
4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol

$$$$