| CAS Number | 130793-27-0 |
| Catalog Number | AG009EIJ(AGN-PC-0PJC1L) |
| Chemical Name | N-Formyl-L-leucine (3S,4R,6S)-3-Hexyltetrahydro-2-oxo-6-undecyl-2H-pyran-4-yl Ester |
| IUPAC Name | [(3S,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] (2S)-2-formamido-4-methylpentanoate |
| InChI | InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24-21-27(25(28(32)34-24)19-17-10-8-6-2)35-29(33)26(30-22-31)20-23(3)4/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27+/m0/s1 |
| InChI Key | IYWNIYFHQZQPBP-YIPNQBBMSA-N |
| MDL Number | MFCD28137837 |
| Molecular Formula | C29H53NO5 |
| Molecular Weight | 495.7348 |
| SMILES | CCCCCCCCCCC[C@H]1C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)[C@H](CCCCCC)C(=O)O1 |
| UNII | 2WU82B0SW1 |
| Synonyms | UNII-2WU82B0SW1,
2WU82B0SW1,
Orlistat related compound D,
130793-27-0,
Orlistat related compound D [USP],
Orlistat related compound D, (-)-,
Orlistat related compound D RS [USP],
SCHEMBL537927,
L-Leucine, N-formyl-, (3S,4R,6S)-3-hexyltetrahydro-2-oxo-6-undecyl-2H-pyran-4-yl ester,
N-Formyl-L-leucine (3S,4R,6S)-3-hexyl-2-oxo-6-undecyltetrahydro-2H-pyran-4-yl ester,
3-Hexyl-2-oxo-6-undecyltetrahydro-2H-pyran-4-yl 2-formamido-4-methylpentanoate, (S)-(3S,4R,6S)-,
|
| Complexity | 579 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 495.392g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 495.745g/mol |
| Monoisotopic Mass | 495.392g/mol |
| Rotatable Bond Count | 21 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 10 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number