Mrv0541 02011303482D          

 30 30  0  0  0  0            999 V2000
   -3.3963    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6063    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.3238    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032359

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-

> <INCHI_KEY>
JPXAXNVNJAVGLE-RNEGWMEASA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.6047

> <EXACT_MASS>
412.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.99496393027704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.491716138000001

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.52566534226601

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.944160490052798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.742145566541889

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.0565

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Unknown 370

> <CAS>
53905-14-9

$$$$