23724596
  Mrv1652301181921162D          

 32 35  0  0  1  0            999 V2000
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    3.5888   -3.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -2.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.4353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.6671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124   -0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0992   -2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    1.4709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8149   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985   -2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -2.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5127    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  2 26  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  1  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 18  1  0  0  0  0
  6 23  1  1  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
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 15 21  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001181

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/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/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
MYWAIWDQTCHPTH-YCIQJMEESA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.65357575633656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
6.598317999999999

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
131.7868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001181

> <GENERIC_NAME>
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol

> <SYNONYMS>
4a-carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol; 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

$$$$