4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 3794
• 分子式: C23H34O4
• 平均质量: 374.51366
• 单一同位素质量: 374.24570957
• SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@@]12O)C1=CC(=O)OC1
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+/m0/s1
• InChIKey: XZTUSOXSLKTKJQ-VDJKCIMNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2S,5S,7S,10R,11R,14R,15R)-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
• 别名: 4-(3,14-Dihydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[a]Phenanthren-17-Yl)-5h-Furan-2-One

登记号

• PubChem SID: 160967231; 46508220
• PubChem CID: 46936912

理论计算性质

JChem

• Acid pKa: 7.1826363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0584373
• LogD (pH = 7.4): 2.645005
• Log P: 3.0673547
• 摩尔折射率: 103.6406 cm^3
• 极化性: 41.212856 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.72
• LOG S: -4.19
• 溶解度: 2.44e-02 g/l

详细说明

DrugBank - DB04177

• Drug Groups: experimental
• Description: 3 beta,14-Dihydroxy-5 beta-card-20(22)enolide. A cardenolide which is the aglycon of digitoxin. Synonyms: Cerberigenin; Echujetin; Evonogenin; Thevetigenin. [PubChem]