Mrv0541 02241209132D          

 33 38  0  0  0  0            999 V2000
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   -3.9184   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9117   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027024

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2C=CCC(=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3

> <INCHI_KEY>
KOYNICXFSFFIPU-UHFFFAOYSA-N

> <FORMULA>
C28H36O5

> <MOLECULAR_WEIGHT>
452.5824

> <EXACT_MASS>
452.256274262

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.59744940399742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadeca-4,6-dien-9-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.1624895173333325

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.354132419117398

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.192701016871212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5879889332831096

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
126.39549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadeca-4,6-dien-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide

$$$$