2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate

• ChemBase编号: 1005
• 分子式: C26H38O4
• 平均质量: 414.57752
• 单一同位素质量: 414.2770097
• SMILES: O=C(C1C2(C(C3C(C4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)COC(=O)C(C)(C)C
• Canonical SMILES: O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=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
• InChIKey: VVOIQBFMTVCINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethyl 2,2-dimethylpropanoate
• IUPAC传统名: desoxycorticosterone pivalate
• 商标名: Cortexone M; Neodin-Depositum; Percorten; Percorten M; Percorten Pivalate
• 别名: DOCP; Desoxycortone Pivalate; Desoxycorticosterone Trimethylacetate; Deoxycortone Trimethylacetate; Deoxycortone Pivalate; Deoxycortolone Pivalate; Deoxycorticosterone Trimethylacetate; Deoxycorticosterone Pivalate; DTMA; Desoxycorticosterone Pivalate

登记号

• CAS号: 808-48-0
• PubChem SID: 160964468; 46506381
• PubChem CID: 13126

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 3.9
• LOG S: -5.47
• 溶解度: 1.41e-03 g/l

分子性质

理化性质

• 溶解度: Insoluble
• 疏水性(logP): 4

详细说明

DrugBank - DB01134

• Drug Groups: approved
• Description: Desoxycorticosterone Pivalate is a mineralocorticoid hormone and an analog of desoxycorticosterone. It is white, odorless, and stable in air. It is practically insoluble in water, sparingly soluble in acetone, slightly soluble in methanol, ether and vegetable oils. Federal (U.S.A.) law restricts this drug to use by or on the order of a licensed veterinarian.
• Indication: Examined for treatment of adrenocortical insufficiency especially in multiple sclerosis, congenital cerebral palsy, polyarteritis nodosa, and rheumatoid arthritis. Currently only approved in treating cats and dogs for the treatment of Addison's disease.
• Pharmacology: Used to treat adrenocortical insufficiency, desoxycorticosterone pivalate is a mineralocorticoid hormone and an analogue of desoxycorticosterone. It primarily acts on the metabolism of sodium, potassium and water. When the drug is given, there is decreased excretion of sodium accompanied by increased excretion of potassium; the concentration of sodium in the blood is thereby increased whereas that of potassium is decreased. There is a concomitant increase in the volume of blood and extracellular fluids, with a fall in hematocrit. It increases the rate of renal tubular absorption of sodium.
• Toxicity: Symptoms of overdose include polyuria, polydipsia, increased blood volume, edema, and cardiac enlargement.
• Affected Organisms: Humans and other mammals
• Protein Binding: 90%