Mrv1533005141512332D          

 61 61  0  0  0  0            999 V2000
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM042086

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3

> <INCHI_KEY>
XCOXSBLQZPFVGK-UHFFFAOYSA-N

> <FORMULA>
C58H90O3

> <MOLECULAR_WEIGHT>
835.355

> <EXACT_MASS>
834.688996758

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
107.74561838898525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5-methoxy-2-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
18.387860770666663

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.810464979687142

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981505043321015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894733108420975

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
279.9904

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5-methoxy-2-methylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-methoxy-3-methyl-2-all-trans-decaprenyl-1,4-benzoquinol

$$$$