Mrv0541 05061307332D          

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    3.7330   -3.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028177

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(C)=C/C(=O)OC1C2C(C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C)\C(=C\C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O5/c1-9-16(6)12-22(28)31-21-14-20(15(4)5)25-19(11-3)26(30)27(24(25)18(21)8)32-23(29)13-17(7)10-2/h11-13,15,20-21,24-25,27H,8-10,14H2,1-7H3/b16-12+,17-13-,19-11-

> <INCHI_KEY>
JIHQHYGTRUPAHN-PISIAACCSA-N

> <FORMULA>
C27H38O5

> <MOLECULAR_WEIGHT>
442.5876

> <EXACT_MASS>
442.271924326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.803116252750286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-ethylidene-7-methylidene-6-{[(2E)-3-methylpent-2-enoyl]oxy}-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl (2Z)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.825708112999999

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.559987375669923

> <JCHEM_PKA_STRONGEST_BASIC>
-5.538400014587755

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
127.86119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-ethylidene-4-isopropyl-7-methylidene-6-{[(2E)-3-methylpent-2-enoyl]oxy}-2-oxo-hexahydroinden-1-yl (2Z)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,9-Bis(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one

> <CAS>
237407-03-3

$$$$