Mrv0541 10221219202D          

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M  END
> <DATABASE_ID>
M2MDB003823

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O2/c1-29(2)13-14-30(3)15-16-31(4)17-18-32(5)19-20-33(6)21-22-34(7)23-24-35(8)25-26-36(9)27-28-37-11-10-12-38(40)39(37)41/h10-13,15,17,19,21,23,25,27,40-41H,14,16,18,20,22,24,26,28H2,1-9H3/b30-15+,31-17+,32-19+,33-21+,34-23+,35-25+,36-27+

> <INCHI_KEY>
BWXCCOQDLUKOOT-OVKQWVPZSA-N

> <FORMULA>
C39H56O2

> <MOLECULAR_WEIGHT>
556.8607

> <EXACT_MASS>
556.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69222602275113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
8.71

> <JCHEM_LOGP>
11.600701442000002

> <ALOGPS_LOGS>
-6.13

> <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>
188.67380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaen-1-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23433

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

$$$$