N-[(2R,3R,4R,5S,6R)-6-[(benzyloxy)methyl]-2-methoxy-4-(prop-2-en-1-yloxy)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase编号: 173206
• 分子式: C25H37NO11
• 平均质量: 527.56138
• 单一同位素质量: 527.23666101
• SMILES: O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC)NC(=O)C)OCC=C)CO)O
• Canonical SMILES: C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H](COCc2ccccc2)O[C@H]([C@H]1NC(=O)C)OC
• InChI: InChI=1S/C25H37NO11/c1-4-10-34-23-18(26-14(2)28)24(32-3)36-17(13-33-12-15-8-6-5-7-9-15)22(23)37-25-21(31)20(30)19(29)16(11-27)35-25/h4-9,16-25,27,29-31H,1,10-13H2,2-3H3,(H,26,28)/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25+/m1/s1
• InChIKey: TXIZCMZAVJTMLF-YJONRVLSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164229116
• PubChem CID: 71750161

理论计算性质

• Acid pKa: 11.991575
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.606308
• LogD (pH = 7.4): -0.60631824
• Log P: -0.6063076
• 摩尔折射率: 127.4669 cm^3
• 极化性: 51.655003 Å^3
• 极化表面积: 165.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid

安全信息

• 保存条件: Room Temp