(1S,10R,11S,14S,15S)-14-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-8-one

• ChemBase编号: 174253
• 分子式: C19H24O3
• 平均质量: 300.39206
• 单一同位素质量: 300.17254463
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H24O3/c1-19-8-7-13-12-4-3-11(22-2)9-15(12)17(20)10-14(13)16(19)5-6-18(19)21/h3-4,9,13-14,16,18,21H,5-8,10H2,1-2H3/t13-,14-,16+,18+,19+/m1/s1
• InChIKey: IYIZICLBCDWABT-AFTVQHQSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-14-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-8-one
• IUPAC传统名: (1S,10R,11S,14S,15S)-14-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-8-one
• 别名: 17β-Hydroxy-3-methoxy-estra-1,3,5(10)-trien-6-one; 17β-Hydroxy-3-methoxyestra-1,3,5(10)-trien-6-one; 3-O-Methyl-6-oxo 17β-Estradiol

登记号

• CAS号: 50731-96-9
• PubChem SID: 164230163
• PubChem CID: 15542356

理论计算性质

• Acid pKa: 16.453077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.74702
• LogD (pH = 7.4): 2.74702
• Log P: 2.74702
• 摩尔折射率: 85.1735 cm^3
• 极化性: 33.42475 Å^3
• 极化表面积: 46.53 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: Dichloromethane
• 外观: Pink Solid

详细说明

Toronto Research Chemicals - M326255

Estradiol derivative. Used in the preparation of contraceptive steroids.

参考文献

• Rao, P.: Steroids 23, 173 (1974)
• Kundu, N.: Steroids 22, 327 (1973)