(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-(acetyloxy)ethyl acetate

• ChemBase编号: 304459
• 分子式: C30H48O10
• 平均质量: 568.69612
• 单一同位素质量: 568.32474774
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](COC(=O)C)OC(=O)C)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](OC(=O)C)COC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C30H48O10/c1-16(32)37-15-23(38-17(2)33)29(5)11-9-19-18(13-29)7-8-21-28(3,4)22(10-12-30(19,21)6)40-27-26(36)25(35)24(34)20(14-31)39-27/h13,19-27,31,34-36H,7-12,14-15H2,1-6H3/t19-,20-,21-,22-,23+,24-,25+,26-,27+,29+,30+/m1/s1
• InChIKey: AALUKTCMUIGJEG-PECRXMDHSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-(acetyloxy)ethyl acetate
• IUPAC传统名: (1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-(acetyloxy)ethyl acetate
• 别名: 15,16-Di-O-acetyldarutoside

登记号

• CAS号: 1188282-02-1

理论计算性质

• Acid pKa: 12.210548
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.7044092
• LogD (pH = 7.4): 1.7044026
• Log P: 1.7044094
• 摩尔折射率: 143.9415 cm^3
• 极化性: 58.33351 Å^3
• 极化表面积: 151.98 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

• 外观: Oil