(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione

• ChemBase编号: 168194
• 分子式: C18H22O2
• 平均质量: 270.36608
• 单一同位素质量: 270.16197994
• SMILES: C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C
• Canonical SMILES: O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
• InChIKey: BHTWZQKERRCPRZ-RYRKJORJSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-diene-5,14-dione
• IUPAC传统名: (10S,11S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-diene-5,14-dione
• 别名: 19-Norandrosta-4,9-diene-3,17-dione; Trena; (-)-Estra-4,9-diene-3,17-dione; (+/-)-19-Norandrosta-4,9-dien-3,17-dione; (+/-)-Estra-4,9-diene-3,17-dione(Mixture of 2 Enantiomers)

登记号

• CAS号: 5173-46-6; 13885-20-6
• PubChem SID: 162262326
• PubChem CID: 9835169

理论计算性质

• Acid pKa: 19.007645
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1796665
• LogD (pH = 7.4): 3.1796665
• Log P: 3.1796665
• 摩尔折射率: 79.7158 cm^3
• 极化性: 30.629208 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Beige Solid
• 熔点: 131-134°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E668545

The mixture of two enantiomers of Estra-4,9-diene-3,17-dione (E668550). It is used in the synthesis of (±)-Estrone (E889050) and (±)-Adrenosterone (A305600). A steroid with antiglucocorticoid activity.

Toronto Research Chemicals - E668550

A potential metabolite of STS 557 (Dienogest)(D441870). A steroid with antiglucocorticoid activity.

参考文献

• Kloosterboer, H., et al.: J. Steroid Biochem., 31, 567 (1988)
• Kloosterboer, H., et al.: J. Steroid Biochem., 31, 567 (1988)