(2R,3R,4R,5S,6R)-2-{[(1S,4S,5R,7S,9S,10R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 304957
• 分子式: C26H44O8
• 平均质量: 484.62276
• 单一同位素质量: 484.30361837
• SMILES: [C@H]1(C[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)C)(CO)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]2C[C@@](C)(CO)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)C[C@@]4(C)O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C26H44O8/c1-23(13-28)9-15(33-22-21(31)20(30)19(29)16(11-27)34-22)10-24(2)17(23)6-7-26-8-14(4-5-18(24)26)25(3,32)12-26/h14-22,27-32H,4-13H2,1-3H3/t14?,15-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m1/s1
• InChIKey: QCOICVPTIKZOPU-RXKPMCRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-2-{[(1S,4S,5R,7S,9S,10R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4R,5S,6R)-2-{[(1S,4S,5R,7S,9S,10R,14R)-14-hydroxy-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: 2,16,19-Kauranetriol 2-O-β-D-allopyranoside

登记号

• CAS号: 195723-38-7

理论计算性质

• Acid pKa: 12.210022
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 0.2102511
• LogD (pH = 7.4): 0.2102447
• Log P: 0.21025142
• 摩尔折射率: 123.4085 cm^3
• 极化性: 50.164417 Å^3
• 极化表面积: 139.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder