(1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,16-trien-17-yl acetate

• ChemBase编号: 159023
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2OC(=O)C)C)C
• Canonical SMILES: CC(=O)OC1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cnn(c1C2)C(=O)C
• InChI: InChI=1S/C24H32N2O3/c1-14(27)26-21-11-17-5-6-18-19-7-8-22(29-15(2)28)23(19,3)10-9-20(18)24(17,4)12-16(21)13-25-26/h8,13,17-20H,5-7,9-12H2,1-4H3/t17-,18-,19-,20-,23-,24-/m0/s1
• InChIKey: MWJCWSQFPJEULF-IGJOJHROSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,16-trien-17-yl acetate
• IUPAC传统名: (1S,2S,10S,13R,14S,18S)-7-acetyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,16-trien-17-yl acetate
• 别名: 5α-N-Acetyl-17-acetyloxy-2'H-androst-16-en-2-eno[3,2-c]pyrazol; 5α-N-Acetyl-2'H-androst-16-en-2-eno[3,2-c]pyrazol-17-ol Acetate

登记号

• PubChem SID: 162253158
• PubChem CID: 71312776

理论计算性质

• Acid pKa: 19.182358
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8455186
• LogD (pH = 7.4): 2.845519
• Log P: 2.845519
• 摩尔折射率: 112.53 cm^3
• 极化性: 43.320805 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A166680

Intermediate in the synthesis of a Stanozolol (S684500) metabolite.