Mrv0541 02241210192D          

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    2.1662   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB000406

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

> <INCHI_KEY>
IXMBCIFWOAKVNY-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.25069762207613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.815081314666667

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.76065500597305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16518764981885

> <JCHEM_PKA_STRONGEST_BASIC>
-1.153263670438759

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
135.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,9-dien-14-yl}oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000406

> <GENERIC_NAME>
Murrayenol

$$$$