[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-{[(prop-2-en-1-yloxy)carbonyl]amino}oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 159700
• 分子式: C30H41NO19
• 平均质量: 719.64184
• 单一同位素质量: 719.2272781
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)NC(=O)OCC=C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: C=CCOC(=O)N[C@@H]1C(OC(=O)C)O[C@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C30H41NO19/c1-9-10-40-30(39)31-22-25(44-16(5)35)23(20(11-41-13(2)32)48-28(22)47-19(8)38)50-29-27(46-18(7)37)26(45-17(6)36)24(43-15(4)34)21(49-29)12-42-14(3)33/h9,20-29H,1,10-12H2,2-8H3,(H,31,39)/t20-,21-,22-,23-,24+,25-,26+,27-,28?,29+/m1/s1
• InChIKey: PPDKXDSWGUGMTI-VZFWRYPJSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-{[(prop-2-en-1-yloxy)carbonyl]amino}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R)-4,6-bis(acetyloxy)-2-[(acetyloxy)methyl]-5-{[(prop-2-en-1-yloxy)carbonyl]amino}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: N-Allyloxycarbonyl Peracetyl β-Lactosamine

登记号

• PubChem SID: 162253835
• PubChem CID: 71313101

理论计算性质

• Acid pKa: 12.835284
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): -0.5529913
• LogD (pH = 7.4): -0.55299264
• Log P: -0.5529912
• 摩尔折射率: 154.2848 cm^3
• 极化性: 64.32486 Å^3
• 极化表面积: 250.12 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false