(2S,3R,4S,5S,6R)-3-(acetyloxy)-6-[(benzyloxy)methyl]-2-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-5-hydroxyoxan-4-yl acetate

• ChemBase编号: 173214
• 分子式: C36H47NO13
• 平均质量: 701.75728
• 单一同位素质量: 701.30474057
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC)NC(=O)C)OCC=C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)O)[C@H](COCc2ccccc2)O[C@H]([C@H]1NC(=O)C)OC
• InChI: InChI=1S/C36H47NO13/c1-6-17-45-32-29(37-22(2)38)35(42-5)49-28(21-44-19-26-15-11-8-12-16-26)31(32)50-36-34(47-24(4)40)33(46-23(3)39)30(41)27(48-36)20-43-18-25-13-9-7-10-14-25/h6-16,27-36,41H,1,17-21H2,2-5H3,(H,37,38)/t27-,28-,29-,30+,31-,32-,33+,34-,35-,36+/m1/s1
• InChIKey: AKMNBGCBZAVJTF-MMBRVRMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-3-(acetyloxy)-6-[(benzyloxy)methyl]-2-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-5-hydroxyoxan-4-yl acetate
• IUPAC传统名: (2S,3R,4S,5S,6R)-3-(acetyloxy)-6-[(benzyloxy)methyl]-2-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-5-hydroxyoxan-4-yl acetate
• 别名: Methyl 2-(Acetylamino)-2-deoxy-6-O-(phenylmethyl)-3-O-2-propen-1-yl-4-O-[2,3-di-O-acetyl-6-O-(phenylmethyl)-β-D-galactopyranosyl]-β-D-glucopyranoside; Methyl 2-(Acetylamino)-2-deoxy-6-O-benzyl-3-O-2-propen-1-yl-4-O-[2,3-di-O-acetyl-6-O-benzyl-β-D-galactopyranosyl]-β-D-glucopyranoside

登记号

• PubChem SID: 164229124
• PubChem CID: 71750163

理论计算性质

• Acid pKa: 12.156549
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 2.6435425
• LogD (pH = 7.4): 2.643536
• Log P: 2.6435428
• 摩尔折射率: 175.1337 cm^3
• 极化性: 70.76255 Å^3
• 极化表面积: 166.54 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Beige Solid

安全信息

• 保存条件: Room Temp