(1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one

• ChemBase编号: 165435
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@]1([C@@H](C2)OC(=N1)C)C(=O)C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@]2(N=C(O1)C)C(=O)C)C)C
• InChI: InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1
• InChIKey: WQUXBQVUVGNOKK-AAZVSSJSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,14,17-trien-16-one
• IUPAC传统名: (1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,14,17-trien-16-one
• 别名: (11β,16β)-11-hydroxy-2'-methyl-5'H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; (11β,16β)-11β-hydroxy-2'-methyl-5βH-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; 11β-hydroxy-2'-methyl-5'βH-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione; Desacetoxy Deflazacort; 21-Deacetoxy Deflazacort

登记号

• CAS号: 13649-88-2
• PubChem SID: 162259568
• PubChem CID: 29935081

理论计算性质

• Acid pKa: 14.879515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1783006
• LogD (pH = 7.4): 2.1783075
• Log P: 2.1783078
• 摩尔折射率: 106.2655 cm^3
• 极化性: 41.158867 Å^3
• 极化表面积: 75.96 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

• 溶解度: Chloroform
• 外观: Pale Beige Solid
• 熔点: >250°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D198000

An intermediate of Deflazacort (D228975), a systematic corticosteroid.

参考文献

• Nathansohn, G. et al.: Steroids, 13, 365 (1969)
• Nathansohn, G., et al.: J. Med. Chem., 10,799 (1969)
• Schiatti, P., et al.: Arzneim. Forsch., 30, 1543 (1969)