Mrv0541 05061310442D          

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M  END
> <DATABASE_ID>
CHEM032258

> <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/CCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33-,47-35-

> <INCHI_KEY>
PTMZTTPJFDLIOR-HUZRKMAISA-N

> <FORMULA>
C53H82O2

> <MOLECULAR_WEIGHT>
751.217

> <EXACT_MASS>
750.631481868

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
97.16270663624573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
10.20

> <JCHEM_LOGP>
17.07612880166667

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.470422314175536

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470626656451

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
251.8959

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Plastochromanol 8

> <CAS>
4382-43-8

$$$$