Mrv0541 02241208082D          

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M  END
> <DATABASE_ID>
CHEM032358

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-

> <INCHI_KEY>
GMQZSQMIENYQEB-AFMCRXATSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.5888

> <EXACT_MASS>
410.282095082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.63322459894461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
4.58579147

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15619206159029

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.095722626759521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.312310311833812

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
133.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol

> <CAS>
68378-37-0

$$$$