Win 55,212-2 mesylate

C₂₈H₃₀N₂O₆SCAS 131543-23-2522.62 g/mol

Open in Covalent MOL file

Ether Ketone Sulfonic acid Tertiary amine

Properties

Molecular formula: C₂₈H₃₀N₂O₆S
Molar mass: 522.62 g/mol
Exact mass: 522.1825 Da
logP: 4.10Crippen estimate
Polar surface area: 98.1 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

131543-23-2

SMILES

CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65.CS(=O)(=O)O

InChIKey

FSGCSTPOPBJYSX-VEIFNGETSA-N

InChI

InChI=1S/C27H26N2O3.CH4O3S/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28;1-5(2,3)4/h2-11,20H,12-17H2,1H3;1H3,(H,2,3,4)/t20-;/m1./s1

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Names and synonyms

1 names

WIN-55212-2 mesylate

Work with Win 55,212-2 mesylate

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

Pravadoline92623-83-133 % similar

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

Elsewhere

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