Mrv1572001071617102D          

 30 33  0  0  0  0            999 V2000
    4.3066    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -0.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -2.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -2.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -1.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028284

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(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/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3

> <INCHI_KEY>
GHGKPLPBPGYSOO-UHFFFAOYSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.66132337640239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
7.496830980999999

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.54359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Clerosterol

> <CAS>
2364-23-0

$$$$