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

• ChemBase编号: 102523
• 分子式: C23H32O6
• 平均质量: 404.49658
• 单一同位素质量: 404.21988874
• SMILES: CC(=O)OCC(=O)[C@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@H](C[C@]12C)O)O
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1
• InChIKey: ALEXXDVDDISNDU-KPYZGQEZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate; 2-[(2R,14R,15S,17S)-14,17-dihydroxy-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: 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate; 2-[(2R,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl acetate
• 别名: 醋酸氢化可的松; Δ^4-Pregnen-11β,17α,21-triol-3,20-dione; Cortisol acetate;17-α-Hydroxycorticosterone acetate; 17-Hydroxycorticosterone 21-acetate; HYDROCORTISONE-21-ACETATE; Hydrocortisone acetate

登记号

• CAS号: 50-03-3
• EC号: 200-004-4
• MDL号: MFCD00037714
• Beilstein号: 2066841
• 默克索引号: 144787
• PubChem SID: 162089921
• PubChem CID: 5702068

理论计算性质

• Acid pKa: 12.61023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7162918
• LogD (pH = 7.4): 1.7162892
• Log P: 1.7162919
• 摩尔折射率: 106.5515 cm^3
• 极化性: 42.130913 Å^3
• 极化表面积: 100.9 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

• 熔点: ca 220°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate, Protect from light
• RTECS编号: GM8960000
• 欧盟危险性物质标志: X
• 危险公开号: 63
• 安全公开号: 36/37
• TSCA收录: 否
• GHS危险品标识: GHS08
• GHS危险声明: H361-H303
• GHS警示性声明: P281-P201-P312-P308+P313-P405-P501A

产品相关信息

• 纯度: 97+%

详细说明

MP Biomedicals - 02101995

Crystalline