Mrv0541 05061307552D          

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M  END
> <DATABASE_ID>
CHEM028608

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(OC(C)=O)C2OC2(C)C(=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-

> <INCHI_KEY>
ZCWNIRCWJUACBO-LCYFTJDESA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04674431522091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.5052874346666667

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.058972740784046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.297662897158143

> <JCHEM_POLAR_SURFACE_AREA>
108.50000000000001

> <JCHEM_REFRACTIVITY>
115.90879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one

> <CAS>
246024-91-9

$$$$