(S,R,R,R)-Orlistat

C₂₉H₅₃NO₅CAS 111466-61-6495.75 g/mol

Open in Covalent MOL file

Amide Ester Lactone

Properties

Molecular formula: C₂₉H₅₃NO₅
Molar mass: 495.75 g/mol
Exact mass: 495.3924 Da
logP: 6.88Crippen estimate
Polar surface area: 81.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 23
Stereocentres: R, R, R, Sin SMILES atom order

Identifiers

CAS number

111466-61-6

SMILES

CCCCCCCCCCC[C@H](C[C@@H]1[C@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

InChIKey

AHLBNYSZXLDEJQ-JVYGEBFASA-N

InChI

InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26+,27-/m1/s1

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

Work with (S,R,R,R)-Orlistat

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

γ-Undecalactone104-67-636 % similar Gamma-decalactone706-14-936 % similar Gamma-nonalactone104-61-035 % similar ε-Dodecalactone16429-21-334 % similar δ-Tetradecalactone2721-22-434 % similar δ-Undecalactone710-04-334 % similar δ-Dodecalactone713-95-134 % similar δ-Decalactone705-86-232 % similar

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

Same formula

Tetrahydrolipstatin96829-58-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook