Mrv0541 02241221542D          

 30 33  0  0  0  0            999 V2000
    1.6936    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0056   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113    1.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034692

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-

> <INCHI_KEY>
MCWVPSBQQXUCTB-YXSASFKJSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.416021674254424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(3b,5a,24(28)E)-Stigmasta-7,24(28)-dien-3-ol

> <SYNONYMS>
Stigmasta-7,24(28)-dien-3-ol

$$$$