Mrv0541 05061310502D          

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M  END
> <DATABASE_ID>
CHEM032427

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-

> <INCHI_KEY>
YOYRSOYUXNJBMN-SBFVYLSTSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.8385

> <EXACT_MASS>
596.386560152

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.5242411809964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
9.075099878666668

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7931322662531

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.191072309000262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6122838370741395

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
192.92060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Capsorubinidione

> <CAS>
25494-49-9

$$$$