(2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

• ChemBase编号: 3169
• 分子式: C25H43NO18
• 平均质量: 645.60482
• 单一同位素质量: 645.24801354
• SMILES: C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](OC[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[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)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)N[C@@H]1C=C(CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20-,21-,22-,23+,24-,25+/m1/s1
• InChIKey: FZLCJZILHGFQLM-LOKMWSOPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• IUPAC传统名: (2S,3S,4R,5R,6S)-6-({[(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• 别名: 4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Alpha-D-Lyxo-Hexopyranosyl-(1->4)-Alpha-D-Threo-Hexopyranosyl-(1->6)-Alpha-L-Threo-Hexopyranose

登记号

• PubChem SID: 46507794; 160966613
• PubChem CID: 46936699

理论计算性质

JChem

• Acid pKa: 11.225308
• 质子受体: 19
• 质子供体: 14
• LogD (pH = 5.5): -9.150389
• LogD (pH = 7.4): -7.7692995
• Log P: -7.6145587
• 摩尔折射率: 137.6024 cm^3
• 极化性: 57.392616 Å^3
• 极化表面积: 321.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.66
• LOG S: -0.67
• 溶解度: 1.38e+02 g/l

详细说明

DrugBank - DB03495

Drug information: experimental