chempirical

Pitavastatin lactone

C25H22FNO3CAS 141750-63-2403.45 g/mol

Open in Covalent MOL file
NOOOHF
AlcoholAlkeneAryl halideEsterLactone

Properties

Molecular formula
C25H22FNO3
Molar mass
403.45 g/mol
Exact mass
403.1584 Da
logP
5.00Crippen estimate
Polar surface area
59.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
S, Rin 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. Search the SDS library

Identifiers

CAS number
141750-63-2
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)F
InChIKey
XJVKVAFYQRWVAJ-MCBHFWOFSA-N
InChI
InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19-/m1/s1

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Work with Pitavastatin lactone

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

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

Elsewhere

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