(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 304674
• 分子式: C35H60O7
• 平均质量: 592.8467
• 单一同位素质量: 592.43390426
• SMILES: C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CC[C@H](C(C)C)CC)C)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C35H60O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20-,21-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33-,34+,35-/m1/s1
• InChIKey: CPVAKQVYNLPUBL-MSLCHGNTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Ikshusterol 3-O-glucoside

登记号

• CAS号: 112137-81-2

理论计算性质

• Acid pKa: 12.210562
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 4.9207835
• LogD (pH = 7.4): 4.9207773
• Log P: 4.920784
• 摩尔折射率: 163.6179 cm^3
• 极化性: 65.795586 Å^3
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 极化表面积: 119.61 Å^2

分子性质

理化性质

• 外观: Powder