(2R,3S,4S,5R,6S)-3,5-bis(acetyloxy)-2-[(benzyloxy)methyl]-6-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-4-hydroxy-6-methoxyoxan-3-yl]oxy}oxan-4-yl acetate

• ChemBase编号: 173215
• 分子式: C35H45NO14
• 平均质量: 703.7301
• 单一同位素质量: 703.28400513
• 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)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1NC(=O)C)O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C35H45NO14/c1-20(37)36-28-29(41)30(26(48-34(28)42-5)18-43-16-24-12-8-6-9-13-24)50-35-33(47-23(4)40)32(46-22(3)39)31(45-21(2)38)27(49-35)19-44-17-25-14-10-7-11-15-25/h6-15,26-35,41H,16-19H2,1-5H3,(H,36,37)/t26-,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1
• InChIKey: XFBCZLOBXQHNQY-GXSZMTRHSA-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-4-hydroxy-6-methoxyoxan-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-4-hydroxy-6-methoxyoxan-3-yl]oxy}oxan-4-yl acetate
• 别名: Methyl 2-Acetylamino-2-deoxy-6-O-(phenylmethyl)-4-O-[2,3,4-tri-O-acetyl-6-(phenylmethyl)-β-D-mannopyranosyl]-β-D-glucopyranoside; Methyl 2-Acetylamino-2-deoxy-6-O-benzyl-4-O-[2,3,4-tri-O-acetyl-6-O-benzyl-β-D-mannopyranosyl]-β-D-glucopyranoside

登记号

• PubChem SID: 164229125
• PubChem CID: 71750164

理论计算性质

• Acid pKa: 12.081708
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 1.7102916
• LogD (pH = 7.4): 1.7102839
• Log P: 1.7102919
• 摩尔折射率: 170.3713 cm^3
• 极化性: 69.30857 Å^3
• 极化表面积: 183.61 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temp