(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 129424
• 分子式: C32H46O16
• 平均质量: 686.69804
• 单一同位素质量: 686.27858539
• SMILES: Oc1c(OC)cc(C[C@H]([C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)Cc2cc(OC)c(O)cc2)CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1
• InChIKey: SBVBJPHMDABKJV-PGCJWIIOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: SDG; Secoisolariciresinol diglucoside

登记号

• CAS号: 158932-33-3
• PubChem SID: 162223718
• PubChem CID: 9917980
• Chemspider ID: 8093627
• 维基百科标题: Secoisolariciresinol_diglucoside

理论计算性质

• Acid pKa: 9.958289
• 质子受体: 16
• 质子供体: 10
• LogD (pH = 5.5): -1.2088252
• LogD (pH = 7.4): -1.2100029
• Log P: -1.2088102
• 摩尔折射率: 164.1136 cm^3
• 极化性: 65.77548 Å^3
• 极化表面积: 257.68 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false