Pitavastatin ethyl ester

C27H28FNO4CAS 167073-19-0449.52 g/mol

Open in Covalent MOL file
OONFHOHO
AlcoholAlkeneAryl halideEster

Properties

Molecular formula
C27H28FNO4
Molar mass
449.52 g/mol
Exact mass
449.2002 Da
logP
5.00Crippen estimate
Polar surface area
79.7 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
9
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
167073-19-0
SMILES
CCOC(=O)C[C@@H](C[C@@H](/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)O
InChIKey
MAUQAXOHCVNUMX-SVKRATOZSA-N
InChI
InChI=1S/C27H28FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/b14-13+/t20-,21-/m1/s1

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Work with Pitavastatin ethyl ester

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-2Stereoisomer

Similar compounds

tert-Buthyl pitavastatin586966-54-380 % similar Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate148901-69-379 % similar Pitavastatin147511-69-175 % similar Pitavastatin lactone141750-63-273 % similar Pitavastatin calcium147526-32-771 % similar (4R,6S)-6-[(1E)-2-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic acid tert-butyl ester147489-06-355 % similar Rosuvastatin ethyl ester851443-04-453 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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