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

• ChemBase编号: 305065
• 分子式: C35H58O6
• 平均质量: 574.83142
• 单一同位素质量: 574.42333958
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@H](C(C)C)CC)C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[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/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
• InChIKey: ITYGLICZKGWOPA-FDZHQVDOSA-N

名称和登记号

名称

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

登记号

• CAS号: 1745-36-4

理论计算性质

• Acid pKa: 12.210576
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 5.7117195
• LogD (pH = 7.4): 5.711713
• Log P: 5.7117195
• 摩尔折射率: 163.296 cm^3
• 极化性: 64.9258 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder