Mrv0541 02241212172D          

 24 24  0  0  0  0            999 V2000
   -4.5836    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5836    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    1.5871    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  1 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023993

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1

> <INCHI_KEY>
BCNPTKKIVMTZFO-UWYNECTCSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3319875250445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
3.9962486050000003

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894905934240642

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.8535

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <JCHEM_VEBER_RULE>
1

> <NAME>
Apo-14'-zeaxanthinal

> <CAS>
336105-80-7

$$$$