Mrv0541 05061311572D          

 30 32  0  0  0  0            999 V2000
   -2.9119    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -2.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  4  2  0  0  0  0
 21 11  1  0  0  0  0
 22  5  1  0  0  0  0
 22 10  1  0  0  0  0
 23  7  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033746

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CCC(C)C1CCC2\C(CCCC12C)=C/C=C1/CC(O)CCC1=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13-,25-14-

> <INCHI_KEY>
RMDJVOZETBHEAR-YQTKFLBZSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70741471072615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
8.26

> <JCHEM_LOGP>
7.857048515999999

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
132.37409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-{2-[(4Z)-1-(5-ethyl-6-methylheptan-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Vitamin D5

> <CAS>
71761-06-3

$$$$