Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)

C₆₈H₇₂CaF₂N₄O₁₀CAS 887196-29-41183.42 g/mol

Open in Covalent MOL file

Alcohol Amide Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₆₈H₇₂CaF₂N₄O₁₀
Molar mass: 1183.42 g/mol
Exact mass: 1182.4842 Da
logP: 10.89Crippen estimate
Polar surface area: 207.2 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 26
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

887196-29-4

SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]

InChIKey

WSJYEDNFTDTVCI-GWQGKXOTSA-L

InChI

InChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/p-2/t2*27-,28-;/m11./s1

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Names and synonyms

1 names

O-Methyl atorvastatin calcium salt

Work with Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)

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)-1105067-88-686 % similar Atorvastatin calcium134523-03-886 % similar Atorvastatin hemicalcium trihydrate344423-98-983 % similar Atorvastatin sodium134523-01-679 % similar Atorvastatin methyl ester345891-62-573 % similar 2-Hydroxy atorvastatin calcium salt265989-46-672 % similar Atorvastatin110862-48-170 % similar Atorvastatin lactone125995-03-155 % similar

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

Elsewhere

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