(S,R,R,R)-Orlistat

C29H53NO5CAS 111466-61-6495.75 g/mol

Open in Covalent MOL file
OOOOHNO
AmideEsterLactone

Properties

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

Hazards

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

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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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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tetrahydrolipstatin96829-58-2Diastereomer

Similar compounds

γ-Undecalactone104-67-636 % similar γ-Dodecalactone2305-05-736 % similar Gamma-decalactone706-14-936 % similar Gamma-nonalactone104-61-035 % similar ε-Dodecalactone16429-21-334 % similar δ-Tetradecalactone2721-22-434 % similar Delta-UNDECALACTONE710-04-334 % similar δ-Dodecalactone713-95-134 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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