prop-2-en-1-yl N-[(2S,3S,4R,5R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate

• ChemBase编号: 90779
• 分子式: C16H27NO12
• 平均质量: 425.38508
• 单一同位素质量: 425.15332531
• SMILES: O1C([C@@H]([C@@H]([C@@H]([C@H]1O)NC(=O)OCC=C)O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O)C(O1)CO)CO
• Canonical SMILES: C=CCOC(=O)N[C@@H]1[C@@H](O)OC([C@@H]([C@@H]1O)O[C@@H]1OC(CO)[C@@H]([C@H]([C@H]1O)O)O)CO
• InChI: InChI=1S/C16H27NO12/c1-2-3-26-16(25)17-8-10(21)13(7(5-19)27-14(8)24)29-15-12(23)11(22)9(20)6(4-18)28-15/h2,6-15,18-24H,1,3-5H2,(H,17,25)/t6?,7?,8-,9-,10+,11+,12+,13-,14-,15-/m0/s1
• InChIKey: BYVZAAFFTWSDID-JZWMZMIOSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl N-[(2S,3S,4R,5R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
• IUPAC传统名: prop-2-en-1-yl N-[(2S,3S,4R,5R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]carbamate
• 别名: N-Allyloxycarbonyllactosamine

登记号

• MDL号: MFCD00269873
• PubChem SID: 162077510
• PubChem CID: 71299566

理论计算性质

• Acid pKa: 11.580158
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -3.6408694
• LogD (pH = 7.4): -3.6408978
• Log P: -3.6408691
• 摩尔折射率: 90.2243 cm^3
• 极化性: 37.337433 Å^3
• 极化表面积: 207.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false