(1R,2S,4S)-1-hexyl-1-{[(2S)-1-{[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxy}-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypentadecan-4-yl (2S)-2-formamido-4-methylpentanoate

• ChemBase ID: 175926
• Molecular Formular: C57H106N2O9
• Molecular Mass: 963.45954
• Monoisotopic Mass: 962.78983298
• SMILES: C1(=O)[C@H]([C@@H](O1)C[C@@H](OC(=O)[C@@H](NC(=O)[C@@H]([C@H](C[C@H](CCCCCCCCCCC)OC(=O)[C@@H](NC=O)CC(C)C)O)CCCCCC)CC(C)C)CCCCCCCCCCC)CCCCCC
• Canonical SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](NC(=O)[C@@H]([C@H](C[C@@H](OC(=O)[C@H](CC(C)C)NC=O)CCCCCCCCCCC)O)CCCCCC)CC(C)C
• InChI: InChI=1S/C57H106N2O9/c1-9-13-17-21-23-25-27-29-31-35-46(66-56(64)50(58-43-60)39-44(5)6)41-52(61)48(37-33-19-15-11-3)54(62)59-51(40-45(7)8)57(65)67-47(36-32-30-28-26-24-22-18-14-10-2)42-53-49(55(63)68-53)38-34-20-16-12-4/h43-53,61H,9-42H2,1-8H3,(H,58,60)(H,59,62)/t46-,47-,48+,49-,50-,51-,52-,53-/m0/s1
• InChIKey: NVVMPRANOWJTRG-KREHMKRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4S)-1-hexyl-1-{[(2S)-1-{[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxy}-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypentadecan-4-yl (2S)-2-formamido-4-methylpentanoate
• IUPAC Traditional name: (1R,2S,4S)-1-hexyl-1-{[(2S)-1-{[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxy}-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypentadecan-4-yl (2S)-2-formamido-4-methylpentanoate
• Synonyms: O5-(N-Formyl-L-leucyl)-(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoyl-L-leucine(1S)-1-[[(2S,3S)-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester; Orlistat Dimer Impurity

Database IDs

• CAS Number: 881900-54-5
• PubChem SID: 164231836
• PubChem CID: 71751338

CALCULATED PROPERTIES

• Acid pKa: 12.316635
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 15.820728
• LogD (pH = 7.4): 15.8207245
• Log P: 15.820729
• Molar Refractivity: 275.2276 cm^3
• Polarizability: 110.309425 Å^3
• Polar Surface Area: 157.33 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O686510

An orlistat derivative useful as reference standard in the determination of the purity of Orlistat. An Orlistat (O686500) impurity (MW 963).