Mrv0541 05061307332D          

 31 32  0  0  0  0            999 V2000
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   -0.8960   -1.5541    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
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
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 14  4  1  0  0  0  0
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 31 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028176

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(C(OC(=O)C(\C)=C/C)C(=O)\C2=C/C)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h10-12,14,19-20,22-23,25H,8-9,13H2,1-7H3/b15-12+,16-10-,18-11-

> <INCHI_KEY>
FBGUGCFBJJKKCK-AHFXLWIPSA-N

> <FORMULA>
C26H36O5

> <MOLECULAR_WEIGHT>
428.561

> <EXACT_MASS>
428.256274262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.60251133385404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-1-ethylidene-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
6.533328665666665

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.561169287365633

> <JCHEM_PKA_STRONGEST_BASIC>
-5.540417502723802

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
123.33529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-ethylidene-7-isopropyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
237407-02-2

$$$$