Mrv0541 02241201492D          

 35 38  0  0  1  0            999 V2000
   10.1153   -5.8553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2552   -4.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8257   -5.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2552   -5.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1153   -6.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5362   -5.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9657   -4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761   -2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3866   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4048   -7.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9657   -3.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4048   -5.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761   -5.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8257   -7.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5362   -6.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0970   -2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6859   -6.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6859   -5.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2552   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8604   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -7.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2552   -2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6154   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8689   -4.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8606   -6.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763   -6.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4943   -7.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119   -7.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -7.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633   -8.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210   -7.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 22  1  1  0  0  0
 10  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 23  1  1  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  1  0  0  0  0
 15  4  1  0  0  0  0
 11  5  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 12  7  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19  9  1  0  0  0  0
 14 10  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 21 13  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 20 25  1  1  0  0  0
 27 24  1  0  0  0  0
 24 28  1  0  0  0  0
  3 29  1  6  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
 11 32  1  1  0  0  0
 11 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00182

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)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/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
UQFZKTIHSICSPG-UACSBYDTSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.6896

> <EXACT_MASS>
444.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.743019504861174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
7.0475553060000005

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.716551005351779

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590057947562338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03779262503915

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
131.2034

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00182

> <GENERIC_NAME>
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate

> <SYNONYMS>
3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acid; 3b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid; 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate; b-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate; beta-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate

$$$$