(2R,3R,4S,5S,6R)-2-{[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 304358
• 分子式: C26H44O8
• 平均质量: 484.62276
• 单一同位素质量: 484.30361837
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](CO)O)C)CC2)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1
• InChIKey: QWWPCQGHWWNGET-LCVVDEIYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Darutoside

登记号

• CAS号: 59219-65-7

理论计算性质

• Acid pKa: 12.200191
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 0.8221584
• LogD (pH = 7.4): 0.8221516
• Log P: 0.8221585
• 摩尔折射率: 125.6385 cm^3
• 极化性: 50.6328 Å^3
• 极化表面积: 139.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder