[(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编号: 180818
• 分子式: C30H43ClN2O12
• 平均质量: 659.12162
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(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

登记号

• PubChem SID: 164236728
• PubChem CID: 52993137

理论计算性质

• Acid pKa: 14.645191
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.2716053
• LogD (pH = 7.4): -0.7738052
• Log P: 1.0117295
• 摩尔折射率: 152.2541 cm^3
• 极化性: 60.918575 Å^3
• 极化表面积: 165.23 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds