| CAS Number | 96829-59-3 |
| Catalog Number | AG01CC4W(AGN-PC-0W6H0J) |
| Chemical Name | L-Leucine, N-formyl-, (1S,3Z,6Z)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]-3,6-dodecadien-1-yl ester |
| EC Number | 619-246-0 |
| IUPAC Name | [(2S,4Z,7Z)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S)-2-formamido-4-methylpentanoate |
| InChI | InChI=1S/C29H49NO5/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/h12-13,15-16,22-27H,5-11,14,17-21H2,1-4H3,(H,30,31)/b13-12-,16-15-/t24-,25-,26-,27-/m0/s1 |
| InChI Key | OQMAKWGYQLJJIA-CUOOPAIESA-N |
| MDL Number | MFCD09838128 |
| Molecular Formula | C29H49NO5 |
| Molecular Weight | 491.7031 |
| SMILES | CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](C/C=CC/C=CCCCCC)OC(=O)[C@H](CC(C)C)NC=O |
| Synonyms | lipstatin,
96829-59-3,
(-)-Lipstatin,
SCHEMBL113230,
N-Formyl-L-leucine (1S,3Z,6Z)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]-3,6-dodecadien-1-yl Ester,
ZINC67665163,
AKOS030528305,
Lipstatin,
CID9805651,
C054164,
[(4Z,7Z)-1-(3-hexyl-4-oxo-oxetan-2-yl)trideca-4,7-dien-2-yl] 2-formamido-4-methyl-pentanoate,
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| Complexity | 658 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 491.361g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 491.713g/mol |
| Monoisotopic Mass | 491.361g/mol |
| Rotatable Bond Count | 21 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.7 |
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Certificate of Analysis
Lot Number