2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 2,2-bis(2H3)methyl(2H3)propanoate

• ChemBase编号: 165875
• 分子式: C26H38O4
• 平均质量: 414.57752
• 单一同位素质量: 414.2770097
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)COC(=O)C(C)(C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)C)C
• InChI: InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
• InChIKey: VVOIQBFMTVCINR-WWMZEODYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 2,2-bis(^2H₃)methyl(^2H₃)propanoate
• IUPAC传统名: 2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 2,2-bis(^2H₃)methyl(^2H₃)propanoate
• 别名: 21-(2,2-dimethyl-1-oxopropoxy)pregn-4-ene-3,20-dione-d9; 11-Deoxycorticosterone-d9 Pivalate; 21-Hydroxypregn-4-ene-3,20-dione-d9 Pivalate; Cortexone M-d9; DOCP-d9; DTMA-d9; Deoxycorticosterone Trimethylacetate-d9; Deoxycortone Pivalate-d9; Deoxycortone Trimethylacetate-d9; Desoxycorticosterone Pivalate-d9; Desoxycortisone Pivalate-d9; Desoxycortone Pivalate-d9; NSC 95278-d9; Neodin-Depositum-d9; Percorten M-d9; Percorten Pivalate-d9; 11-Deoxy Corticosterone Pivalate-d9

登记号

• PubChem SID: 162260008
• PubChem CID: 71315435

理论计算性质

• Acid pKa: 17.186235
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.572018
• LogD (pH = 7.4): 5.572018
• Log P: 5.572018
• 摩尔折射率: 117.2614 cm^3
• 极化性: 46.368176 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - D232583

Labelled 11-Deoxycorticosterone Pivalate, a mineralocorticoid hormone and an analog of Deoxycorticosterone (D232590). 11-Deoxycorticosterone Pivalate is used in the treatment of adrenocortical insufficiency. It is used to treat in patients suffering from

参考文献

• Kaladhar, D.S.V.G.K. et al.: Int. J. Pham. Bio Sci., 1, 132 (2010)
• FDA: Fed. Reg., 63, 13121 (2010)