N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

• ChemBase编号: 89670
• 分子式: C14H25NO11
• 平均质量: 383.3484
• 单一同位素质量: 383.14276063
• SMILES: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@H]2O)O)NC(=O)C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H25NO11/c1-4(17)15-7-10(20)9(19)6(25-13(7)23)3-24-14-12(22)11(21)8(18)5(2-16)26-14/h5-14,16,18-23H,2-3H2,1H3,(H,15,17)/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1
• InChIKey: ACKXCNXSQYSCQN-NKTQMSGFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
• 别名: Galactopyranose Gal1-b-6-GalNAc; 2-Acetamido-2-deoxy-6-O-(beta-D-galactopyranosyl)-D-galactopyranose

登记号

• MDL号: MFCD00269865
• PubChem SID: 162076533
• PubChem CID: 71299550

理论计算性质

• Acid pKa: 11.46143
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.9914107
• LogD (pH = 7.4): -4.9914465
• Log P: -4.9914103
• 摩尔折射率: 79.438 cm^3
• 极化性: 33.212086 Å^3
• 极化表面积: 198.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 159-160(dec.)°C

详细说明

Apollo Scientific Ltd - OR5250T

Occurs as part of a glyoprotein isolated from the cervical mucus of the Bonnet Monkey.