Mrv0541 02241203472D          

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M  END
> <DATABASE_ID>
BMDB0012146

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C(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/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17-,29-19+,30-21+,31-23+,32-25-

> <INCHI_KEY>
ZQXNZNKHQXLVCV-QXVHJBQVSA-N

> <FORMULA>
C38H58O4

> <MOLECULAR_WEIGHT>
578.8647

> <EXACT_MASS>
578.433510344

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.48513220004254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
11.445438349000002

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.512154695235251

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.959557571533354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.781071451386308

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
186.7609000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012146

> <GENERIC_NAME>
2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinol

$$$$