chempirical

Rel-methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate

C25H28FNO4CAS 93957-53-0425.50 g/mol

Open in Covalent MOL file
OOOHOHFN
AlcoholAlkeneAryl halideEster

Properties

Molecular formula
C25H28FNO4
Molar mass
425.50 g/mol
Exact mass
425.2002 Da
logP
4.72Crippen estimate
Polar surface area
71.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
8
Stereocentres
S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
93957-53-0
SMILES
COC(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C
InChIKey
BOCZYIUKFAQNLG-NQHJCFGNNA-N
InChI
InChI=1/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3/b13-12+/t19-,20-/s2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names
  • 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, (3R,5S,6E)-rel-
  • 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, [R*,S*-(E)]-(±)-
  • 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-, methyl ester, [R*,S*-(E)]-
  • (3R,5S,6E)-Rel-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid methyl ester

Work with Rel-methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fluvastatin93957-54-178 % similar Fluvastatin sodium93957-55-273 % similar (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal93957-50-751 % similar Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-249 % similar Rosuvastatin methyl ester147118-40-947 % similar Pitavastatin147511-69-144 % similar Cerivastatin145599-86-643 % similar Pitavastatin calcium147526-32-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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