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151106-12-6 | 6-Heptenoic acid, 7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel-
CAS No: 151106-12-6 Catalog No: AG001N3S MDL No:
Product Description
Catalog Number:
AG001N3S
Chemical Name:
6-Heptenoic acid, 7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel-
CAS Number:
151106-12-6
Molecular Formula:
C27H28BrF2NO4
Molecular Weight:
548.4163
IUPAC Name:
methyl 7-[4-bromo-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
InChI:
InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3
InChI Key:
MUTCAPXLKRYEPR-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@@H](C[C@@H](/C=C/n1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
Properties
Complexity:
695
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
547.117g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
548.425g/mol
Monoisotopic Mass:
547.117g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
71.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Inhibitors of cholesterol biosynthesis. 2. 3,5-Dihydroxy-7-(N-pyrrolyl)-6-heptenoates, a novel series of HMG-CoA reductase inhibitors. | Journal of medicinal chemistry 19931112 |
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