chempirical

Tetrahydrolipstatin

C29H53NO5CAS 96829-58-2495.75 g/mol

Open in Covalent MOL file
OOOONHO
EsterLactone

Properties

Molecular formula
C29H53NO5
Molar mass
495.75 g/mol
Exact mass
495.3924 Da
Melting point
39–41 °C
logP
7.72Crippen estimate
Polar surface area
85.2 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
22
Stereocentres
S, S, S, Sin SMILES atom order

Identifiers

CAS number
96829-58-2
SMILES
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=CO
InChIKey
AHLBNYSZXLDEJQ-FWEHEUNISA-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-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Listata
  • Alli
  • L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester
  • L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2α(R*),3β]]-
  • (-)-Tetrahydrolipstatin
  • Ro 18-0647/002
  • Orlistat
  • Xenical

Work with Tetrahydrolipstatin

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

N-Formyl-L-leucine6113-61-740 % similar γ-Undecalactone104-67-633 % similar ε-Dodecalactone16429-21-333 % similar δ-Tetradecalactone2721-22-433 % similar Gamma-decalactone706-14-933 % similar δ-Undecalactone710-04-333 % similar δ-Dodecalactone713-95-133 % similar Gamma-nonalactone104-61-032 % similar

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

Same formula

(S,R,R,R)-Orlistat111466-61-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook