[(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-{[2-(diethylamino)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate hydrochloride

• ChemBase ID: 181354
• Molecular Formular: C28H41ClN2O12
• Molecular Mass: 633.08434
• Monoisotopic Mass: 632.23480244
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1Oc1c(cc(C(=O)NCCN(CC)CC)cc1)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C.Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccc(c(c1)OC)OC1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)CC.Cl
• InChI: InChI=1S/C28H40N2O12.ClH/c1-8-30(9-2)13-12-29-27(35)20-10-11-21(22(14-20)36-7)41-28-26(40-19(6)34)25(39-18(5)33)24(38-17(4)32)23(42-28)15-37-16(3)31;/h10-11,14,23-26,28H,8-9,12-13,15H2,1-7H3,(H,29,35);1H/t23-,24-,25+,26-,28?;/m1./s1
• InChIKey: RRWLRNOJZVMRMN-MRWADKGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-{[2-(diethylamino)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate hydrochloride
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4,5-tris(acetyloxy)-6-(4-{[2-(diethylamino)ethyl]carbamoyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetate hydrochloride

Database IDs

• PubChem SID: 164237264
• PubChem CID: 52993173

CALCULATED PROPERTIES

• Acid pKa: 14.628149
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.406414
• LogD (pH = 7.4): -0.83307344
• Log P: 0.81501955
• Molar Refractivity: 144.7439 cm^3
• Polarizability: 57.977634 Å^3
• Polar Surface Area: 165.23 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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