(1S,2R,8S,10S,11S,14R,15S)-14-{2-[(tert-butyldimethylsilyl)oxy]acetyl}-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione

• ChemBase编号: 163348
• 分子式: C28H42O5Si
• 平均质量: 486.71558
• 单一同位素质量: 486.28015098
• SMILES: [C@@H]12[C@H]([C@H]3[C@](CC1=O)([C@@](CC3)(O)C(=O)CO[Si](C(C)(C)C)(C)C)C)C[C@@H](C1=CC(=O)C=C[C@]21C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CO[Si](C(C)(C)C)(C)C)C)C
• InChI: InChI=1S/C28H42O5Si/c1-17-13-19-20-10-12-28(32,23(31)16-33-34(7,8)25(2,3)4)27(20,6)15-22(30)24(19)26(5)11-9-18(29)14-21(17)26/h9,11,14,17,19-20,24,32H,10,12-13,15-16H2,1-8H3/t17-,19-,20-,24+,26-,27-,28-/m0/s1
• InChIKey: FYVRZHLKXNGJHP-XZTYXFQRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,8S,10S,11S,14R,15S)-14-{2-[(tert-butyldimethylsilyl)oxy]acetyl}-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• IUPAC传统名: (1S,2R,8S,10S,11S,14R,15S)-14-{2-[(tert-butyldimethylsilyl)oxy]acetyl}-14-hydroxy-2,8,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• 别名: 21-O-tert-Butyldimethylsilyl Methyl Prednisone

登记号

• PubChem SID: 162257483
• PubChem CID: 71314407

理论计算性质

• Acid pKa: 12.606536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.4088
• LogD (pH = 7.4): 5.4087973
• Log P: 5.4088
• 摩尔折射率: 131.9648 cm^3
• 极化性: 53.3686 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Foam

详细说明

Toronto Research Chemicals - B691315

A protected metabolite of Meprednisone (Methylprednisolone).

参考文献

• Hansen, J., et al.: Int. J. Pharm., 6, 307 (1980)
• Edsbacker, S., et al.: Drug Metab. Dispos., 11, 590 (1980)
• Ogata, M., et al.: J. Pharm. Sci., 87, 91 (1980)
• Hou, S., et al.: J. Pharm. Biomed. Anal., 24, 371 (1980)