Mrv0541 02241211542D          

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M  END
> <DATABASE_ID>
CHEM025240

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3

> <INCHI_KEY>
SGTFNLMVIRZWTA-UHFFFAOYSA-N

> <FORMULA>
C28H38O8

> <MOLECULAR_WEIGHT>
502.5965

> <EXACT_MASS>
502.256668192

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53837676732462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.412839616333332

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75983697402318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.710153103904425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.765308510922389

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
130.1865

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
28-Hydroxywithanolide E

> <CAS>
188346-67-0

$$$$