methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]ethyl}sulfanyl)propanoate

• ChemBase编号: 133289
• 分子式: C30H52O23S
• 平均质量: 812.78508
• 单一同位素质量: 812.26200892
• SMILES: COC(=O)CCSCCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)O)OCCSCCC(=O)OC)C(C(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C30H52O23S/c1-45-14(34)2-4-54-5-3-46-27-23(43)19(39)25(11(7-32)49-27)53-30-24(44)20(40)26(12(8-33)50-30)52-29-22(42)18(38)16(36)13(51-29)9-47-28-21(41)17(37)15(35)10(6-31)48-28/h10-13,15-33,35-44H,2-9H2,1H3
• InChIKey: MKTPIJALRAGUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]ethyl}sulfanyl)propanoate
• IUPAC传统名: methyl 3-({2-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]ethyl}sulfanyl)propanoate
• 别名: α-D-Glc-(1→6)-α-D-Glc-(1→4)-α-D-Glc-(1→4)-β-D-Glc-1→O-CETE; Carbomethoxyethylthioethyl 4-O-(4-O-[6-O-α-D-glucopyranosyl-α-D-glucopyranosyl]-α-D-glucopyranosyl)-β-D-glucopyranoside

登记号

• CAS号: 90214-99-6
• MDL号: MFCD00058662
• PubChem SID: 162227566; 24892962
• PubChem CID: 3626839

理论计算性质

• Acid pKa: 11.675491
• 质子受体: 22
• 质子供体: 13
• LogD (pH = 5.5): -7.0524387
• LogD (pH = 7.4): -7.0524616
• Log P: -7.0524383
• 摩尔折射率: 170.6427 cm^3
• 极化性: 71.476746 Å^3
• 极化表面积: 363.13 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%