Mrv1652306031608422D          

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M  END
> <DATABASE_ID>
CHEM044940

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)C1=CC(N=C(O)C(N2C(=O)OC(C)(C)C2=O)C(=O)C(C)(C)C)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)

> <INCHI_KEY>
AXHHFGVVBVHHPY-UHFFFAOYSA-N

> <FORMULA>
C35H53ClN2O7

> <MOLECULAR_WEIGHT>
649.27

> <EXACT_MASS>
648.3541298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.81157186258618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-chloro-5-[(hexadecyloxy)carbonyl]phenyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanimidic acid

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
11.533612823000002

> <ALOGPS_LOGS>
-7.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.90590699484151

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5288107785716765

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2967183771037659

> <JCHEM_POLAR_SURFACE_AREA>
122.57

> <JCHEM_REFRACTIVITY>
177.46650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-chloro-5-[(hexadecyloxy)carbonyl]phenyl}-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate

> <CAS>
168689-49-4

$$$$