Mrv0541 02241203482D          

 31 34  0  0  1  0            999 V2000
   17.2167   -8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1548   -9.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1397   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7966   -7.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087   -9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0507   -8.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8577   -7.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4987   -7.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9377  -10.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217   -9.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4368   -9.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232  -11.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   -8.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798   -9.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9377   -8.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098   -8.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917   -7.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9377   -9.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4368   -8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087  -10.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0798  -10.7760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2068  -11.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521   -8.7135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5087   -9.9510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7943  -11.1885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3653  -11.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943  -12.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818  -11.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 26  4  1  1  0  0  0
 27  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  1  0  0  0
 24 28  1  0  0  0  0
 28 25  1  6  0  0  0
 25 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0012170

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20?,22?,23?,25?,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
LEUVIESGHNFBEK-AEWFMJFUSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.94506803126001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.125854244333333

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269638302743651

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485017854276311

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829112703743

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.84429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,6,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012170

> <GENERIC_NAME>
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol

$$$$