Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
CHEM024154

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23-,39-25+,40-27+,41-29+,42-31+,43-33+

> <INCHI_KEY>
XNCZYLCBNZVJPV-HADDTEFYSA-N

> <FORMULA>
C48H72O2

> <MOLECULAR_WEIGHT>
681.0841

> <EXACT_MASS>
680.553231548

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
87.68638552560027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
15.043910814333334

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.788388230815055

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
229.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Plastoquinone 8

> <CAS>
28974-95-0

$$$$