Mrv0541 05061309322D          

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M  END
> <DATABASE_ID>
CHEM030670

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35-22+,38-23+

> <INCHI_KEY>
LIBOJHYHDLWKKI-ZOKYUFNTSA-N

> <FORMULA>
C46H64O6

> <MOLECULAR_WEIGHT>
712.9968

> <EXACT_MASS>
712.47028978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
86.40665146913348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
8.917806290999998

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.124068316145436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97128555004294

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1724262035265856

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
221.81390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
19'-Hexanoyloxymytiloxanthin

$$$$