2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate

• ChemBase编号: 105922
• 分子式: C23H32O5
• 平均质量: 388.49718
• 单一同位素质量: 388.22497412
• SMILES: O=C(OCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C)C
• Canonical SMILES: CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1
• InChIKey: WKQCPUMQBMFPLC-ZWFCQKKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate; 2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• IUPAC传统名: cort A
• 别名: 皮质甾酮-21-乙酸酯; 皮质酮-21-乙酸酯; 21-乙酸肾上腺酮; CORTICOSTERONE-21-ACETATE; 11β,21-Dihydroxy-4-pregnene-3,20-dione 21-acetate; 4-Pregnene-11β,21-diol-3,20-dione 21-acetate; Corticosterone 21-acetate; Cort A; NSC 81764; SKF 5654; (11β)-21-(Acetyloxy)-11-hydroxy-pregn-4-ene-3,20-dione; Corticosterone 21-Acetate

登记号

• CAS号: 1173-26-8
• EC号: 214-635-8
• MDL号: MFCD00010482
• Beilstein号: 3225312
• PubChem SID: 162092850; 24869862
• PubChem CID: 255846

理论计算性质

• Acid pKa: 17.18112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4637172
• LogD (pH = 7.4): 2.463717
• Log P: 2.463717
• 摩尔折射率: 105.1515 cm^3
• 极化性: 41.483852 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Powder

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light, Avoid excess heat
• RTECS编号: GM7820000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 98%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C23H32O5

详细说明

MP Biomedicals - 02195113

Crystalline

Sigma Aldrich - 46149

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - C695710

Corticosterone (C695700) derivative. An intermediate in the biosynthesis of aldosterone, isolated from the adrenal cortex.

参考文献

• Schmidt, M., et al.: Endocrinol., 150, 2709 (2009)
• Bailey, M., et al.: J. Immunol., 182, 7888 (2009)
• Brunton, P., et al.: J. Neurosci., 29, 6449 (2009)
• Pruett, S., et al.: Toxicol. Sci., 109, 265 (2009)