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Tetrahydrolipstatin
CAS: 96829-58-2 | C29H53NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96829-58-2
Molecular Formula:
C29H53NO5
Molecular Mass:
495.75 g/mol
Names and Synonyms:
Tetrahydrolipstatin
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
(-)-Tetrahydrolipstatin
Ro 18-0647/002
Orlistat
Xenical
Identifiers:
SMILES:
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=CO
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
Key Properties
Melting Point
39-41 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.75 g/mol | CAS Common Chemistry |
| 495.7450000000004 g/mol | RDKit | |
| 495.39237379599996 g/mol | RDKit | |
| Canonical SMILES | O=CNC(C(=O)OC(CCCCCCCCCCC)CC1OC(=O)C1CCCCCC)CC(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=AHLBNYSZXLDEJQ-FWEHEUNISA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | Tetrahydrolipstatin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 85.19000000000001 Ų | RDKit |
| LogP | 7.722200000000009 | RDKit |
| Molar Refractivity | 142.83379999999997 | RDKit |
