2-Hydroxy atorvastatin calcium salt

C₆₆H₆₈CaF₂N₄O₁₂CAS 265989-46-61187.36 g/mol

Open in Covalent MOL file

Alcohol Amide Aryl halide Carboxylic acid Phenol

Properties

Molecular formula: C₆₆H₆₈CaF₂N₄O₁₂
Molar mass: 1187.36 g/mol
Exact mass: 1186.4428 Da
logP: 8.99Crippen estimate
Polar surface area: 269.7 Å²
H-bond donors / acceptors: 8 / 12
Rotatable bonds: 24
Stereocentres: R, R, R, Rin SMILES atom order

Hazards

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

Identifiers

CAS number

265989-46-6

SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4O.[Ca+2]

InChIKey

NOCWNJZXNVSDOU-LBSXWHBJSA-L

InChI

InChI=1S/2C33H35FN2O6.Ca/c2*1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;/h2*3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q;;+2/p-2/t2*24-,25-;/m11./s1

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Names and synonyms

1 names

Di(2-hydroxy atorvastatin) calcium salt

Work with 2-Hydroxy atorvastatin calcium salt

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

1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-1105067-88-683 % similar Atorvastatin calcium134523-03-883 % similar Atorvastatin hemicalcium trihydrate344423-98-980 % similar Atorvastatin sodium134523-01-677 % similar Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-472 % similar Atorvastatin110862-48-165 % similar Atorvastatin methyl ester345891-62-563 % similar Atorvastatin134523-00-555 % similar

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

Elsewhere

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