Mrv0541 02241221332D          

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M  END
> <DATABASE_ID>
CHEM025831

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CC(C)C(O)\C=C\C=C\CC(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(O)(C1O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+

> <INCHI_KEY>
IZFPDEQYDFAJRK-CDKJVOIVSA-N

> <FORMULA>
C28H46O10

> <MOLECULAR_WEIGHT>
542.6588

> <EXACT_MASS>
542.309097692

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08374396460477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E,13E)-6-[(4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.9408747873333327

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.038174263341364

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70143864974979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3264056709725236

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
141.0685

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E,13E)-6-[(4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
PL

$$$$