Mrv0541 02241203482D          

 32 35  0  0  1  0            999 V2000
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   16.5025   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0999  -10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3100  -10.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7201  -14.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1370   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6521   -8.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8005   -9.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4510  -13.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4351  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9501  -12.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7366  -13.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7366  -11.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931  -12.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0221  -13.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3076  -13.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8787  -13.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076  -15.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701  -14.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012165

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19?,21?,22?,24?,25-,27+,28+,29-/m0/s1

> <INCHI_KEY>
GLCDBDRQLZKKOJ-XQTRBMGCSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.6896

> <EXACT_MASS>
444.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13699367783912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
7.0038974813333335

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716008813949259

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590055980466473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298101870595

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
130.93679999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-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>
BMDB0012165

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

$$$$