(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate

• ChemBase编号: 219243
• 分子式: C25H36O6
• 平均质量: 432.54974
• 单一同位素质量: 432.25118887
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)OC(=O)C)(CC[C@@H]2[C@@]3([C@H](CC[C@@H]12)C[C@H](CC3)O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C
• InChI: InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
• InChIKey: IWCNCUVTGOMGKG-YOVVEKLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7R,10R,11S,13S,14R,15R)-5,11-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate
• IUPAC传统名: oleandrigenin

登记号

• PubChem SID: 164275153
• PubChem CID: 9802865

理论计算性质

• Acid pKa: 6.8194776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1066167
• LogD (pH = 7.4): 1.4469882
• Log P: 2.1269212
• 摩尔折射率: 114.341 cm^3
• 极化性: 45.693962 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds