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Molecule
Tetrahydrolipstatin
CAS: 96829-58-2 · C29H53NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96829-58-2
- Molecular Formula
- C29H53NO5
- Molecular Mass
- 495.75 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Tetrahydrolipstatin Common Name
- Listata Synonym
- Alli Synonym
- L-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester Synonym
- L-Leucine, N-formyl-, 1-[(3-hexyl-4-oxo-2-oxetanyl)methyl]dodecyl ester, [2S-[2α(R*),3β]]- Synonym
- Tetrahydrolipstatin Synonym
- (-)-Tetrahydrolipstatin Synonym
- Ro 18-0647/002 Synonym
- Orlistat Synonym
- Xenical Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 495.75 g/mol | CAS Common Chemistry |
| 495.7450000000004 g/mol | RDKit | |
| 495.745 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 |
| 85.19 Ų | RDKit | |
| LogP | 7.722200000000009 | RDKit |
| 7.7222 | RDKit | |
| Molar Refractivity | 142.83379999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8966 | RDKit |
| 0.9 | chempirical lib | |
| Exact Mass | 495.39237379599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 495.75 g/mol. Edit any field — others recompute live.
