Mrv0541 02241210442D          

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M  END
> <DATABASE_ID>
FDB013128

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3

> <INCHI_KEY>
VKNUHXUEPNYSDN-UHFFFAOYSA-N

> <FORMULA>
C44H57NO4

> <MOLECULAR_WEIGHT>
663.9277

> <EXACT_MASS>
663.428759317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
78.7809145768697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(benzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate

> <ALOGPS_LOGP>
9.26

> <JCHEM_LOGP>
9.878463939666666

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.796862847856843

> <JCHEM_POLAR_SURFACE_AREA>
78.62

> <JCHEM_REFRACTIVITY>
198.8763999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(benzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl 4-aminobenzoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013128

> <GENERIC_NAME>
Zucchini factor B

$$$$