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

• ChemBase编号: 173207
• 分子式: C33H45NO15
• 平均质量: 695.7081
• 单一同位素质量: 695.27891975
• 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@@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](COC(=O)C)[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/C33H45NO15/c1-8-14-42-29-26(34-18(2)35)32(40-7)47-24(16-41-15-23-12-10-9-11-13-23)27(29)49-33-31(46-22(6)39)30(45-21(5)38)28(44-20(4)37)25(48-33)17-43-19(3)36/h8-13,24-33H,1,14-17H2,2-7H3,(H,34,35)/t24-,25-,26-,27-,28+,29-,30+,31-,32-,33+/m1/s1
• InChIKey: IZTXESWLYZMWTG-ZNWRQMJDSA-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,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-(prop-2-en-1-yloxy)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,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Methyl 2-(Acetylamino)-2-deoxy-4-O-β-D-galactopyranosyl-6-O-(phenylmethyl)-3-O-2-propen-1-yl-β-D-glucopyranoside Tetraacetate; Methyl 2-(Acetylamino)-2-deoxy-4-O-β-D-galactopyranosyl-6-O-benzyl-3-O-2-propen-1-yl-β-D-glucopyranoside Tetraacetate

登记号

• PubChem SID: 164229117
• PubChem CID: 71750162

理论计算性质

• Acid pKa: 12.212579
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 1.1581937
• LogD (pH = 7.4): 1.1581881
• Log P: 1.1581941
• 摩尔折射率: 164.0729 cm^3
• 极化性: 67.078514 Å^3
• 极化表面积: 189.68 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow Solid

安全信息

• 保存条件: Room Temp