4-[(1R,2S,5S,7R,10S,11R,14R,15R)-5,10,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 305625
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]1([C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O)C
• InChI: InChI=1S/C23H34O5/c1-20-7-4-16(24)12-15(20)3-9-22(26)18(20)6-8-21(2)17(5-10-23(21,22)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21-,22+,23-/m1/s1
• InChIKey: DLJAGQZQTFSTKM-BGKNSHFJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S,5S,7R,10S,11R,14R,15R)-5,10,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1R,2S,5S,7R,10S,11R,14R,15R)-5,10,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one
• 别名: 8-Hydroxydigitoxigenin

登记号

• CAS号: 1049674-06-7

理论计算性质

• Acid pKa: 7.1813583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.05502
• LogD (pH = 7.4): 1.6408188
• Log P: 2.0639622
• 摩尔折射率: 105.0147 cm^3
• 极化性: 41.84968 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder