Mrv1533006031517192D          

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M  END
> <DATABASE_ID>
M2MDB000619

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+

> <INCHI_KEY>
YNPGYMZVNLIZLD-BQFKTQOQSA-N

> <FORMULA>
C46H70O2

> <MOLECULAR_WEIGHT>
655.064

> <EXACT_MASS>
654.537581494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1082998630339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
9.71

> <JCHEM_LOGP>
14.712682097

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66364501913478

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206229331960913

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389183191966

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
220.8808

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenyl-6-hydroxyphenol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB04117

> <GENERIC_NAME>
2-Octaprenyl-6-hydroxyphenol

$$$$