Mrv0541 02241208582D          

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M  END
> <DATABASE_ID>
CHEM025262

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C12C(C(C)=CC1=O)C1=C(C2=O)C23CCCC(C)(C)C2C(OC3=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3

> <INCHI_KEY>
IEPYKUBVROCHOQ-UHFFFAOYSA-N

> <FORMULA>
C23H28O5

> <MOLECULAR_WEIGHT>
384.4654

> <EXACT_MASS>
384.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09718852354684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-7,13,13-trimethyl-4-(propan-2-yl)-18-oxapentacyclo[9.5.2.0¹,¹².0²,⁹.0⁴,⁸]octadeca-2(9),6-diene-3,5,17-trione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.293089614

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.075437589610083

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.815570360554126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4575307188895126

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
103.44039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4-isopropyl-7,13,13-trimethyl-18-oxapentacyclo[9.5.2.0¹,¹².0²,⁹.0⁴,⁸]octadeca-2(9),6-diene-3,5,17-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
(6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide

> <CAS>
403613-16-1

> <SYNONYMS>
(6beta,7alpha,12alpha,13alpha)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide

$$$$