[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-{[3-(piperidin-1-yl)propyl]carbamoyl}phenoxy)oxan-2-yl]methyl acetate hydrochloride

• ChemBase ID: 180818
• Molecular Formular: C30H43ClN2O12
• Molecular Mass: 659.12162
• Monoisotopic Mass: 658.25045251
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1c(cc(C(=O)NCCCN2CCCCC2)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.Cl
• Canonical SMILES: COc1cc(ccc1OC1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)NCCCN1CCCCC1.Cl
• InChI: InChI=1S/C30H42N2O12.ClH/c1-18(33)39-17-25-26(40-19(2)34)27(41-20(3)35)28(42-21(4)36)30(44-25)43-23-11-10-22(16-24(23)38-5)29(37)31-12-9-15-32-13-7-6-8-14-32;/h10-11,16,25-28,30H,6-9,12-15,17H2,1-5H3,(H,31,37);1H/t25-,26-,27+,28-,30?;/m1./s1
• InChIKey: ACEMEKNLEOTYQM-FYZJEJMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-{[3-(piperidin-1-yl)propyl]carbamoyl}phenoxy)oxan-2-yl]methyl acetate hydrochloride
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(2-methoxy-4-{[3-(piperidin-1-yl)propyl]carbamoyl}phenoxy)oxan-2-yl]methyl acetate hydrochloride

Database IDs

• PubChem SID: 164236728
• PubChem CID: 52993137

CALCULATED PROPERTIES

• Acid pKa: 14.645191
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.2716053
• LogD (pH = 7.4): -0.7738052
• Log P: 1.0117295
• Molar Refractivity: 152.2541 cm^3
• Polarizability: 60.918575 Å^3
• Polar Surface Area: 165.23 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds