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

• ChemBase编号: 173216
• 分子式: C38H49NO14
• 平均质量: 743.79396
• 单一同位素质量: 743.31530525
• 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)OC(=O)C
• 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)OC(=O)C)[C@H](COCc2ccccc2)O[C@H]([C@H]1NC(=O)C)OC
• InChI: InChI=1S/C38H49NO14/c1-7-18-47-34-31(39-23(2)40)37(44-6)51-29(21-45-19-27-14-10-8-11-15-27)32(34)53-38-36(50-26(5)43)35(49-25(4)42)33(48-24(3)41)30(52-38)22-46-20-28-16-12-9-13-17-28/h7-17,29-38H,1,18-22H2,2-6H3,(H,39,40)/t29-,30-,31-,32-,33+,34-,35+,36-,37-,38+/m1/s1
• InChIKey: RXQIFWKKXCWTNR-IXXROAOOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164229126
• PubChem CID: 71750165

理论计算性质

• Acid pKa: 12.196443
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 3.084668
• LogD (pH = 7.4): 3.0846622
• Log P: 3.0846682
• 摩尔折射率: 184.2852 cm^3
• 极化性: 74.61438 Å^3
• 极化表面积: 172.61 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Off-white Solid

安全信息

• 保存条件: Room Temp