Mrv0541 02241203472D          

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M  END
> <DATABASE_ID>
BMDB0012147

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17-,30-19+,31-21+,32-23+,33-25-

> <INCHI_KEY>
ATQQULXELMEJIX-LYBKPRGTSA-N

> <FORMULA>
C38H58O3

> <MOLECULAR_WEIGHT>
562.8653

> <EXACT_MASS>
562.438595722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57505480037031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

> <ALOGPS_LOGP>
8.69

> <JCHEM_LOGP>
11.749003670666669

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.810464979687143

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981505043321015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894733108420975

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
184.7800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2Z,6E,10E,14E,18Z)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5-methoxy-2-methylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012147

> <GENERIC_NAME>
2-Hexaprenyl-3-methyl-6-methoxy-1,4-benzoquinol

$$$$