(1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]cyclohexyl acetate

• ChemBase ID: 192671
• Molecular Formular: C20H28N2O10
• Molecular Mass: 456.44372
• Monoisotopic Mass: 456.17439511
• SMILES: [C@@]1(C(=O)N2[C@H](C(=O)N)CCC2)(C[C@@H]([C@@H]([C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@](OC(=O)C)(C[C@@H]([C@H]1OC(=O)C)OC(=O)C)C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C20H28N2O10/c1-10(23)29-15-8-20(32-13(4)26,19(28)22-7-5-6-14(22)18(21)27)9-16(30-11(2)24)17(15)31-12(3)25/h14-17H,5-9H2,1-4H3,(H2,21,27)/t14-,15-,16-,17-,20+/m0/s1
• InChIKey: SRPAWXXYDIEXCT-DRCYAFTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]cyclohexyl acetate
• IUPAC Traditional name: (1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]cyclohexyl acetate

Database IDs

• PubChem SID: 164248581
• PubChem CID: 16397892

CALCULATED PROPERTIES

• Acid pKa: 15.280464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0015843
• LogD (pH = 7.4): -2.0015843
• Log P: -2.0015843
• Molar Refractivity: 103.1199 cm^3
• Polarizability: 41.939476 Å^3
• Polar Surface Area: 168.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds