Mrv1652306031608252D          

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M  END
> <DATABASE_ID>
CHEM044615

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CCN2C(C(C)C)=C(C(O)=NC3=CC=CC=C3)C(=C2C2=CC=C(F)C=C2)C2=CC=CC=C2)C[C@]([H])(CC(=O)OC(C)C)OC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H45FN2O5/c1-25(2)36-35(38(44)41-30-15-11-8-12-16-30)34(27-13-9-7-10-14-27)37(28-17-19-29(40)20-18-28)42(36)22-21-31-23-32(47-39(5,6)46-31)24-33(43)45-26(3)4/h7-20,25-26,31-32H,21-24H2,1-6H3,(H,41,44)/t31-,32-/m1/s1

> <INCHI_KEY>
PMUDRANUCKOQOE-ROJLCIKYSA-N

> <FORMULA>
C39H45FN2O5

> <MOLECULAR_WEIGHT>
640.796

> <EXACT_MASS>
640.33125072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.99927485920436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(4R,6R)-2,2-dimethyl-6-[2-oxo-2-(propan-2-yloxy)ethyl]-1,3-dioxan-4-yl]ethyl}-5-(4-fluorophenyl)-N,4-diphenyl-2-(propan-2-yl)-1H-pyrrole-3-carboximidic acid

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
8.736305088333335

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.128993926263168

> <JCHEM_PKA_STRONGEST_BASIC>
0.755626725070572

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
185.09700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-fluorophenyl)-1-{2-[(4R,6R)-6-(2-isopropoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl}-2-isopropyl-N,4-diphenylpyrrole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
propan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

> <CAS>
1112262-71-1

$$$$