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

• ChemBase编号: 173701
• 分子式: C23H32O4
• 平均质量: 372.49778
• 单一同位素质量: 372.2300595
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C)OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CC[C@]1(C)OC(=O)C)C
• InChI: InChI=1S/C23H32O4/c1-14(24)26-17-6-8-18-16(13-17)5-7-20-19(18)9-11-22(3)21(20)10-12-23(22,4)27-15(2)25/h5,13,18-21H,6-12H2,1-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: BIDIOYAGBBRDHK-GOMYTPFNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• 别名: 17-Methylestra-3,5-diene-3,17β-diol Diacetate

登记号

• CAS号: 95564-05-9
• PubChem SID: 164229611
• PubChem CID: 46783626

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.328701
• LogD (pH = 7.4): 3.328701
• Log P: 3.328701
• 摩尔折射率: 105.4407 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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - M304725

Intermediate in the production of 19-Normethandriol