(2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 304828
• 分子式: C26H44O7
• 平均质量: 468.62336
• 单一同位素质量: 468.30870375
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)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)(C)[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/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-,20-,21-,22-,24-,25-,26+/m1/s1
• InChIKey: YCCXOTBTLJGELG-XNCBWRIFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[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,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[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-Kauranediol 2-O-β-D-allopyranoside

登记号

• CAS号: 474893-07-7

理论计算性质

• Acid pKa: 12.210575
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.4910222
• LogD (pH = 7.4): 1.4910159
• Log P: 1.4910226
• 摩尔折射率: 121.6338 cm^3
• 极化性: 49.508816 Å^3
• 极化表面积: 119.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder