Mrv0541 02241209042D          

 30 31  0  0  0  0            999 V2000
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    0.3021   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -0.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -2.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032351

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC(=O)C(CO)CC2OC(=O)C(=C)C2C(CC1(C)OC)OC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3/b12-7+

> <INCHI_KEY>
LOQBOYSPYWSYGO-KPKJPENVSA-N

> <FORMULA>
C22H32O8

> <MOLECULAR_WEIGHT>
424.4847

> <EXACT_MASS>
424.209718

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96207914718133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-dodecahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
2.0364737833333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.272301055224528

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.133822071259708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.662786412852663

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
108.66829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-octahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
8beta-Angeloyloxy-15-hydroxy-1alpha,10R-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide

$$$$