Mrv0541 05061309232D          

 32 32  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  2  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  2  0  0  0  0
 26 22  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  0  0  0  0
 30  7  1  0  0  0  0
 30 21  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030538

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(C=O)=C\C=C/C(/C)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,22,28-29,32H,21H2,1-7H3/b9-8-,14-10+,15-11-,19-18+,23-12+,24-13+,25-16-,26-17-

> <INCHI_KEY>
SPBPMWXNKPPVSX-LHMJRBLPSA-N

> <FORMULA>
C30H40O2

> <MOLECULAR_WEIGHT>
432.6374

> <EXACT_MASS>
432.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05019793961692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z,6E,8Z,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.416372670666668

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3908404099812128

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
148.56100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,6E,8Z,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Hydroxy-8'-apo-epsilon-caroten-8'-al

$$$$