Mrv0541 05061308102D          

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M  END
> <DATABASE_ID>
CHEM028930

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13-,18-14-,22-21-,24-23+,29-15-,30-16+,31-19-,32-20+

> <INCHI_KEY>
DJOWTWWHMWQATC-BXBIEBEISA-N

> <FORMULA>
C40H58O4

> <MOLECULAR_WEIGHT>
602.8861

> <EXACT_MASS>
602.433510344

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.18628565020937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3E,5Z,7E,9E,11Z,13Z,15Z,17Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <ALOGPS_LOGP>
7.00

> <JCHEM_LOGP>
6.642349006

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.461484727489076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.906404809807274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897848568607094

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
197.14900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3E,5Z,7E,9E,11Z,13Z,15Z,17Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Epikarpoxanthin

> <CAS>
99664-49-0

> <SYNONYMS>
5,6-Dihydro-b,b-carotene-3,3',5,6-tetrol

$$$$