(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate

• ChemBase ID: 128072
• Molecular Formular: C29H49NO5
• Molecular Mass: 491.70306
• Monoisotopic Mass: 491.36107367
• SMILES: O=C(O[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)C/C=C/C/C=C/CCCCC)[C@@H](NC=O)CC(C)C
• Canonical SMILES: CCCCC/C=C/C/C=C/C[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
• 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)/t24-,25-,26-,27-/m0/s1
• InChIKey: OQMAKWGYQLJJIA-FWEHEUNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate
• IUPAC Traditional name: (2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl (2S)-2-formamido-4-methylpentanoate
• Synonyms: Lipstatin

Database IDs

• CAS Number: 96829-59-3
• PubChem SID: 162222388
• PubChem CID: 71308231; 9805651
• Chemspider ID: 7981411
• MeSH Name: Lipstatin
• Wikipedia Title: Lipstatin

CALCULATED PROPERTIES

• Acid pKa: 12.728423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3827343
• LogD (pH = 7.4): 7.382733
• Log P: 7.3827343
• Molar Refractivity: 142.1775 cm^3
• Polarizability: 55.665848 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false