Mrv0541 02241217022D          

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M  END
> <DATABASE_ID>
CHEM030723

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CO)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/C37H53NO3/c1-32(2)28-13-12-27-26(35(28,5)16-15-30(32)41-31(40)24-8-10-25(38)11-9-24)14-17-37(7)29-22-33(3,23-39)18-19-34(29,4)20-21-36(27,37)6/h8-12,14,28-30,39H,13,15-23,38H2,1-7H3

> <INCHI_KEY>
ZWMUXUKAKHYXMZ-UHFFFAOYSA-N

> <FORMULA>
C37H53NO3

> <MOLECULAR_WEIGHT>
559.8216

> <EXACT_MASS>
559.402544567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9410554687361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-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>
8.11

> <JCHEM_LOGP>
7.383164090999999

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.219760205383754

> <JCHEM_PKA_STRONGEST_BASIC>
2.7968910595467684

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
169.05439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-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

> <NAME>
Debenzoylzucchini factor B

> <CAS>
308811-93-0

$$$$