Mrv0541 05061312182D          

 31 32  0  0  0  0            999 V2000
    7.9571   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    4.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
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 24 18  1  0  0  0  0
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 25 24  1  0  0  0  0
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 29 26  2  0  0  0  0
 30 20  1  0  0  0  0
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 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034136

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(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/C26H38O5/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/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-

> <INCHI_KEY>
XTQQLVJPORCMAK-XIMUYODMSA-N

> <FORMULA>
C26H38O5

> <MOLECULAR_WEIGHT>
430.5769

> <EXACT_MASS>
430.271924326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81931271392396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
6.449607631666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.57515421489891

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548640536616742

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
122.45939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.50e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
80514-14-3

$$$$