(1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase编号: 178811
• 分子式: C18H19Br3O2
• 平均质量: 507.05426
• 单一同位素质量: 503.89351585
• SMILES: c1(c(c(c2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)[C@@H](C2)Br)C)Br)O)Br
• Canonical SMILES: Br[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1cc(c(c2Br)O)Br
• InChI: InChI=1S/C18H19Br3O2/c1-18-5-4-8-9(12(18)7-14(20)17(18)23)2-3-10-11(8)6-13(19)16(22)15(10)21/h6,8-9,12,14,22H,2-5,7H2,1H3/t8-,9+,12-,14+,18-/m0/s1
• InChIKey: ADSWXPLGWUHJRG-GYYZZVMYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC传统名: (1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• 别名: (16α)-2,4,16-Tribromo-3-hydroxyestra-1,3,5(10)-trien-17-one; 2,4,16α-Tribromo-3-hydroxyestra-1,3,5(10)-trien-17-one; 2,4,16α-Tribromo Estrone

登记号

• CAS号: 79258-15-4
• PubChem SID: 164234721
• PubChem CID: 40565521

理论计算性质

• Acid pKa: 7.1577697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.5061774
• LogD (pH = 7.4): 6.0821657
• Log P: 6.5155554
• 摩尔折射率: 101.8547 cm^3
• 极化性: 39.396965 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Off-White Solid