Mrv0541 05061310352D          

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M  END
> <DATABASE_ID>
CHEM032053

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+

> <INCHI_KEY>
FBBLBOYXADGJGC-MXEGIGMXSA-N

> <FORMULA>
C42H58O4

> <MOLECULAR_WEIGHT>
626.9075

> <EXACT_MASS>
626.433510344

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
76.4114221829357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
12.41634089

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.346450248545052

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.618357739575982

> <JCHEM_PKA_STRONGEST_BASIC>
-6.317065925328074

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
200.95020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Peltatol A

> <CAS>
140872-94-2

$$$$