(1S,2R,5R,10R,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,11-dien-14-ol

• ChemBase编号: 172727
• 分子式: C20H30O2
• 平均质量: 302.451
• 单一同位素质量: 302.2245802
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3=CC[C@@H]1O)C)OC
• Canonical SMILES: CO[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC[C@@H]2O)C)C1)C
• InChI: InChI=1S/C20H30O2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,6,14-15,17-18,21H,5,7-12H2,1-3H3/t14-,15+,17+,18+,19+,20+/m1/s1
• InChIKey: QKIAZJCPVSEYKZ-CARQVRACSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10R,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11-dien-14-ol
• IUPAC传统名: (1S,2R,5R,10R,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,11-dien-14-ol
• 别名: 3-Methoxy (3β,17β)-4,14-Androstadiene-17-ol; 3-Methyl-5,14-androstadiene-3β,17β0-diol; 3β-Methoxy-5,14-androstadiene-17β-ol

登记号

• PubChem SID: 164228637
• PubChem CID: 71749994

理论计算性质

• Acid pKa: 19.135464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0357242
• LogD (pH = 7.4): 3.0357244
• Log P: 3.0357244
• 摩尔折射率: 91.0824 cm^3
• 极化性: 35.487167 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

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

详细说明

Toronto Research Chemicals - M226035

Byproduct formed during the preparation of Testosterone metabolites.