(1S,2R,5R,10R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11,13-trien-14-yl acetate

• ChemBase编号: 166750
• 分子式: C23H30O4
• 平均质量: 370.4819
• 单一同位素质量: 370.21440944
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3=CC=C1OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC=C2OC(=O)C)C)C1)C
• InChI: InChI=1S/C23H30O4/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/h5,7-8,17-18,20H,6,9-13H2,1-4H3/t17-,18+,20+,22+,23+/m1/s1
• InChIKey: URRPYWDJVVVTSE-WBZBWJJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11,13-trien-14-yl acetate
• IUPAC传统名: (1S,2R,5R,10R,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11,13-trien-14-yl acetate
• 别名: Androsta-5,14,16-triene-3β,17-diol, Diacetate; 3,17-Di-O-acetyl Androsta-5,14,16-triene-3β,17-diol

登记号

• CAS号: 34635-42-2
• PubChem SID: 162260883
• PubChem CID: 71315865

理论计算性质

• LogD (pH = 5.5): 2.9425921
• LogD (pH = 7.4): 2.9425921
• Log P: 2.9425921
• 摩尔折射率: 106.1276 cm^3
• 极化性: 40.980217 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
• 质子受体: 2
• 质子供体: 0

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D308680

Intermediate in the preparation of Testosterone metabolties.

参考文献

• Hosoda, H., et al.: Chem. Pharm. Bull., 24, 1860 (1976)