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147118-39-6 | 6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxy-5-oxo-, methyl ester, (3R,6E)-
CAS No: 147118-39-6 Catalog No: AG001EMZ MDL No:MFCD12755726
Product Description
Catalog Number:
AG001EMZ
Chemical Name:
6-Heptenoic acid, 7-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3-hydroxy-5-oxo-, methyl ester, (3R,6E)-
CAS Number:
147118-39-6
Molecular Formula:
C23H28FN3O6S
Molecular Weight:
493.5483
MDL Number:
MFCD12755726
IUPAC Name:
methyl (E,3R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
InChI:
InChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1
InChI Key:
ULUNETUXUVEFLH-DOJUMQAQSA-N
SMILES:
COC(=O)C[C@@H](CC(=O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O
EC Number:
604-567-0
Properties
Complexity:
823
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
1
Exact Mass:
493.168g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
493.55g/mol
Monoisotopic Mass:
493.168g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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