Molecule record

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

C₂₉H₅₃NO₅

495.75 g/mol

Loading structure

Molecular properties

Formula: C₂₉H₅₃NO₅
Molar mass: 495.75 g·mol⁻¹
Exact mass: 495.3924 Da
: 4
PubChem CID: 3034010

Functional groups

Alkane / alkyl carbon

Amide

Ester

Ether

Secondary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

(-)-Tetrahydrolipstatin
639-755-1
95M8R751W8
96829-58-2
A08AB01
Alli
Beacita
CHEBI:94686

Show all 24 synonyms

DTXCID40820067
DTXSID8023395
L-Leucine, N-formyl-, 1-((3-hexyl-4-oxo-2-oxetanyl)methyl)dodecyl ester, (2S-(2alpha(R*),3beta))-
NSC-758881
Orlipastat
RefChem:389166
Ro 18 0647
Ro 18-0647/002
Ro-180647-002
Ro-180647002
THLP
Tetrahydrolipstatin
Xenical
orlistat
orlistatum
tetrahydrolipastatin

Structure identifiers

Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
Isomeric SMILES: CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
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
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
PubChem CID: 3034010

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

Open source record