(2R,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate

• ChemBase编号: 178179
• 分子式: C23H32O4
• 平均质量: 372.49778
• 单一同位素质量: 372.2300595
• SMILES: C1C(=CC2=CCC3C([C@]2(C1)C)CC[C@]1(C3CC[C@@H]1OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=CC2=CCC3C([C@]2(CC1)C)CC[C@]1(C3CC[C@@H]1OC(=O)C)C
• InChI: InChI=1S/C23H32O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h5,13,18-21H,6-12H2,1-4H3/t18?,19?,20?,21-,22-,23-/m0/s1
• InChIKey: WDEWKQVZHVQXLN-ZKPFAEEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• IUPAC传统名: (2R,14S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• 别名: (17β)-Androsta-3,5-diene-3,17-diol, 3,17-Diacetate; Androsta-3,5-dien-3,17β-diol, diacetate; Testosterone Enol Diacetate

登记号

• CAS号: 1778-93-4
• PubChem SID: 164234089
• PubChem CID: 13364185

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3481715
• LogD (pH = 7.4): 3.3481715
• Log P: 3.3481715
• 摩尔折射率: 105.2776 cm^3
• 极化性: 41.222412 Å^3
• 极化表面积: 52.6 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: Chloroform; Dichloromethane,
• 外观: Yellowish Solid

详细说明

Toronto Research Chemicals - T155020

Controlled substance.