Mrv0541 05061309222D          

 29 29  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9059    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030497

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+

> <INCHI_KEY>
JSSNFOHEHRIBDT-LICLKQGHSA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.6688

> <EXACT_MASS>
404.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22477056184079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
8.026268155

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.91158762445121

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.765317004067015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900088732575595

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.59249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lepidiumterpenoid

> <CAS>
255833-56-8

$$$$