(1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(2H2)acetyl](16,16-2H2)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione

• ChemBase编号: 179324
• 分子式: C59H54O6
• 平均质量: 859.05646
• 单一同位素质量: 858.39203945
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@]([C@@H](C2)OC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C59H54O6/c1-55-36-35-48(60)37-47(55)33-34-49-50-38-53(65-58(44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46)59(63,56(50,2)39-51(61)54(49)55)52(62)40-64-57(41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43/h3-32,35-37,49-50,53-54,63H,33-34,38-40H2,1-2H3/t49-,50-,53+,54+,55-,56-,59+/m0/s1
• InChIKey: DBVOYXHYJDLPNZ-WCICBLSQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(^2H₂)acetyl](16,16-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• IUPAC传统名: (1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(^2H₂)acetyl](16,16-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• 别名: 16,21-O-Trityl-17-hydroxypregna-1,4-diene-3,11,20-trione-d4

登记号

• PubChem SID: 164235234
• PubChem CID: 71752866

理论计算性质

• Acid pKa: 11.7420025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 12.1837635
• LogD (pH = 7.4): 12.183744
• Log P: 12.1837635
• 摩尔折射率: 258.5324 cm^3
• 极化性: 99.51637 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid

安全信息

• 保存条件: -20°C Freezer