Mrv0541 02241203472D          

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M  END
> <DATABASE_ID>
BMDB0012148

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=CC(O)=CC(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/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16-,30-18+,31-20+,32-22+,33-24-

> <INCHI_KEY>
ZAGWHOPYPMUKOK-CGIMVRETSA-N

> <FORMULA>
C37H56O3

> <MOLECULAR_WEIGHT>
548.8387

> <EXACT_MASS>
548.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
69.9999804588261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
11.235582281333336

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631312969719481

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
179.73880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012148

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

$$$$