5-({5-[(3,4-dihydroxy-6-methyl-5-{[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)-6-(hydroxymethyl)oxane-2,3,4-triol

• ChemBase编号: 243993
• 分子式: C25H43NO18
• 平均质量: 645.60482
• 单一同位素质量: 645.24801354
• SMILES: C1(C(C(C(OC2C(C(C(NC3C(C(C(C(=C3)CO)O)O)O)C(O2)C)O)O)C(O1)CO)O)O)OC1C(C(C(OC1CO)O)O)O
• Canonical SMILES: OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)NC1C=C(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3
• InChIKey: XUFXOAAUWZOOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[(3,4-dihydroxy-6-methyl-5-{[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)-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC传统名: acarbose
• 别名: 5-({5-[(3,4-dihydroxy-6-methyl-5-{[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)-6-(hydroxymethyl)oxane-2,3,4-triol

登记号

• MDL号: MFCD22628419
• PubChem SID: 164299903
• PubChem CID: 4432690

理论计算性质

• Acid pKa: 11.225573
• 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

分子性质

理化性质

• 疏水性(logP): -6.657

产品相关信息

• 纯度: 95%