Mrv0541 02241208212D          

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M  END
> <DATABASE_ID>
CHEM023316

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)CCCC34C)OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31)

> <INCHI_KEY>
QWFKAUWCRFDRMZ-UHFFFAOYSA-N

> <FORMULA>
C28H40O8

> <MOLECULAR_WEIGHT>
504.6124

> <EXACT_MASS>
504.272318256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.145523581197644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.044368026999998

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.104544196110876

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9386929303662654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083986714459314

> <JCHEM_POLAR_SURFACE_AREA>
133.66

> <JCHEM_REFRACTIVITY>
131.30359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({6-[(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Macrophorin D

> <CAS>
92279-92-0

$$$$