Mrv0541 05061311192D          

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    0.9797    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1924    2.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033009

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3

> <INCHI_KEY>
PTBIPWZVPOYGSK-UHFFFAOYSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.6674

> <EXACT_MASS>
484.318874518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34147845899999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.461595789000002

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489419090285157

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43520207325598

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351261552587982

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
133.66589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.0¹,¹⁸.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]tetracos-2-ene-4,22-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
21-Hydroxyisoglabrolide

> <CAS>
18184-25-3

$$$$