(2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-6-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 1493
• 分子式: C30H52O23S3
• 平均质量: 876.91508
• 单一同位素质量: 876.20615092
• SMILES: OC[C@@H]1O[C@H](S[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](S[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](S)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@@H](S[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)S)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1
• InChIKey: HQMKYAZGNUQLJB-MPVXZSPKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-6-{[(2S,3S,4R,5R,6R)-6-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: @thio-maltopentaose
• 别名: Thio-Maltopentaose

登记号

• PubChem SID: 46504605; 160964952
• PubChem CID: 46936199

理论计算性质

JChem

• Acid pKa: 8.643336
• 质子受体: 23
• 质子供体: 17
• LogD (pH = 5.5): -8.426802
• LogD (pH = 7.4): -8.448851
• Log P: -8.426512
• 摩尔折射率: 184.4986 cm^3
• 极化性: 77.31493 Å^3
• 极化表面积: 388.29 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.55
• LOG S: -0.96
• 溶解度: 9.59e+01 g/l

详细说明

DrugBank - DB01719

Drug information: experimental