Mrv0541 05061312182D          

 32 33  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
    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
    6.4177    5.6463    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
    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
    6.9026    4.9789    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
    6.5670    4.2252    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
    7.7231    5.0651    0.0000 O   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
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  2  0  0  0  0
 29 24  2  0  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034135

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+

> <INCHI_KEY>
YTOWGNDHXAGFBR-SDNWHVSQSA-N

> <FORMULA>
C26H40O6

> <MOLECULAR_WEIGHT>
448.5922

> <EXACT_MASS>
448.282489012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17425424258215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.290455133999999

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.643617993723968

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.993705290362051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761415874485886

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
123.17599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)

> <CAS>
80489-86-7

$$$$