chempirical

Pitavastatin calcium

C50H46CaF2N2O8CAS 147526-32-7881.00 g/mol

Open in Covalent MOL file
O−OHOHONFO−OHOHONFCa2+
AlcoholAlkeneAryl halideCarboxylic acid

Properties

Molecular formula
C50H46CaF2N2O8
Molar mass
881.00 g/mol
Exact mass
880.2848 Da
logP
4.14Crippen estimate
Polar surface area
90.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
R, S, R, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
147526-32-7
SMILES
[O-]C(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[O-]C(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
InChIKey
AMUDYCAFPCQTAZ-NRFPMOEYSA-N
InChI
InChI=1S/C25H24FNO4.Ca/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/b12-11+;/t18-,19-;/m1./s1

Weigh it out

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

Names and synonyms

11 names
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, calcium salt (2:1), (3R,5S,6E)-
  • 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, calcium salt (2:1), [S-[R*,S*-(E)]]-
  • NK 104
  • NK 104 (acid)
  • Pitavastatin hemicalcium
  • (E)-(3R,5S)-7-[2-Cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid hemicalcium salt
  • Livalo
  • Pitava 1
  • Pitava
  • Flovas
  • Calcium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

Work with Pitavastatin calcium

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

Pitavastatin147511-69-177 % similar Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate172336-32-271 % similar Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate148901-69-359 % similar Rivastatin143201-11-054 % similar Fluvastatin sodium93957-55-254 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-254 % similar 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde121660-37-552 % similar Rosuvastatin calcium147098-20-252 % similar

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

Elsewhere

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