Mrv0541 10221219202D          

 33 33  0  0  0  0            999 V2000
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    3.0433   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -4.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -4.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1854    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003821

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O2/c1-23(2)11-12-24(3)13-14-25(4)15-16-26(5)17-18-27(6)19-20-28(7)21-22-29-9-8-10-30(32)31(29)33/h8-11,13,15,17,19,21,32-33H,12,14,16,18,20,22H2,1-7H3/b24-13+,25-15+,26-17+,27-19+,28-21+

> <INCHI_KEY>
SUEXOUCDLKXLBJ-CLANZHPSSA-N

> <FORMULA>
C31H44O2

> <MOLECULAR_WEIGHT>
448.6799

> <EXACT_MASS>
448.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.58965720849744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,5E,8E,11E,14E)-3,6,9,12,15,18-hexamethylnonadeca-2,5,8,11,14,17-hexaen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
9.170410222000001

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663643999598339

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206228182645257

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389432422575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
150.27060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,5E,8E,11E,14E)-3,6,9,12,15,18-hexamethylnonadeca-2,5,8,11,14,17-hexaen-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23431

> <GENERIC_NAME>
3-(all-trans-hexaprenyl)benzene-1,2-diol

$$$$