6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 127212
• 分子式: C35H46O20
• 平均质量: 786.72774
• 单一同位素质量: 786.25824387
• SMILES: CC1C(C(C(C(O1)OC1C(C(OC(C1OC(=O)/C=C/c1cc(c(cc1)O)O)COC1C(C(C(C(O1)CO)O)O)O)OCCc1cc(c(cc1)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(OCC2OC(OCCc3ccc(c(c3)O)O)C(C(C2OC(=O)/C=C/c2ccc(c(c2)O)O)OC2OC(C)C(C(C2O)O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3
• InChIKey: FSBUXLDOLNLABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: echinacoside
• 别名: Echinacoside

登记号

• CAS号: 82854-37-3
• PubChem SID: 162221534
• PubChem CID: 6124213; 5281771
• CHEMBL: 393090
• 维基百科标题: Echinacoside

理论计算性质

• 质子供体: 12
• LogD (pH = 5.5): -0.9515436
• LogD (pH = 7.4): -0.96193165
• Log P: -0.9514103
• 摩尔折射率: 180.8164 cm^3
• 极化性: 72.69638 Å^3
• 极化表面积: 324.44 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false
• Acid pKa: 9.010035
• 质子受体: 19

分子性质

理化性质

• 熔点: 200–220 °C