Mrv0541 02241223382D          

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M  END
> <DATABASE_ID>
CHEM026297

> <DATABASE_NAME>
chemdb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24-,30-26+,31-17-,32-18+,33-21-,34-22-

> <INCHI_KEY>
RVCRIPILOFSMFG-UBYNCGHGSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.19756001497466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
10.650283638333335

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2822405371219325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
190.34350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Carotene-5,6-monoepoxide

$$$$