2-[(1S,2S,4R,8S,9S,11S,12S,13R,19R)-11,19-dihydroxy-9,13-dimethyl-16-oxo-6-(2H7)propyl(6-2H)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl acetate

• ChemBase编号: 170242
• 分子式: C27H36O8
• 平均质量: 488.56994
• 单一同位素质量: 488.24101811
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](C[C@@H]1O)([C@]1([C@@H](C2)OC(O1)CCC)C(=O)COC(=O)C)C)C
• Canonical SMILES: CCCC1O[C@H]2[C@](O1)(C(=O)COC(=O)C)[C@@]1([C@@H](C2)[C@@H]2C[C@@H](O)C3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
• InChI: InChI=1S/C27H36O8/c1-5-6-23-34-22-11-17-16-10-19(30)18-9-15(29)7-8-25(18,3)24(16)20(31)12-26(17,4)27(22,35-23)21(32)13-33-14(2)28/h7-9,16-17,19-20,22-24,30-31H,5-6,10-13H2,1-4H3/t16-,17-,19+,20-,22+,23?,24+,25-,26-,27+/m0/s1
• InChIKey: PROKXHPTCWWSAS-OMHJWJQYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19R)-11,19-dihydroxy-9,13-dimethyl-16-oxo-6-(^2H₇)propyl(6-^2H)-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1S,2S,4R,8S,9S,11S,12S,13R,19R)-11,19-dihydroxy-9,13-dimethyl-16-oxo-6-(^2H₇)propyl(6-^2H)-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-8-yl]-2-oxoethyl acetate
• 别名: (6β,11β,16α)-16,17-[(Butylidene-d8)bis(oxy)]-6,11-dihydroxypregna-21-acetyloxy-1,4-diene-3,20-dione; 6β-Hydroxy 21-Acetyloxy Budesonide-d8

登记号

• PubChem SID: 164226152
• PubChem CID: 71748892

理论计算性质

• Acid pKa: 14.338166
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9442043
• LogD (pH = 7.4): 1.9442043
• Log P: 1.9442043
• 摩尔折射率: 126.7768 cm^3
• 极化性: 49.94826 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether

详细说明

Toronto Research Chemicals - H827842

Protected 6β-Hydroxy Budesonide-d8 (H830352). A labelled metabolite of Budesonide (B689490). Used as an antiinflammatory agent.

参考文献

• Ryrfeldt., A., et a.: J. Steroid Biochem., 10, 317 (1979)
• Roth, G., et al.: J. Pharm. Sci., 69, 766 (1979)
• Edsbaecker, S., et al.: Drug Metab. Dispos., 15, 412 (1987)