Mrv0541 05061307322D          

 36 41  0  0  0  0            999 V2000
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    8.4499    5.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    3.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6020    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    3.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579    4.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388    3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8220   -1.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1191    3.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028171

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3

> <INCHI_KEY>
UPBUGICUKQIKTJ-UHFFFAOYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.5965

> <EXACT_MASS>
502.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.557253918182916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.7746146259999995

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.371491467248873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.642618878036064

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2010147477534394

> <JCHEM_POLAR_SURFACE_AREA>
136.82

> <JCHEM_REFRACTIVITY>
129.61929999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4beta-Hydroxywithanolide E

> <CAS>
54334-04-2

$$$$