Mrv0541 02241207562D          

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M  END
> <DATABASE_ID>
CHEM032952

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3

> <INCHI_KEY>
XIINLGCQYPFDPD-UHFFFAOYSA-N

> <FORMULA>
C30H40O9

> <MOLECULAR_WEIGHT>
544.6332

> <EXACT_MASS>
544.267232878

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.79484685552286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.185785461333332

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41133670863545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.81652366911096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2602425632033745

> <JCHEM_POLAR_SURFACE_AREA>
142.89000000000001

> <JCHEM_REFRACTIVITY>
138.65939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Physagulin F

$$$$