sodium (1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,9-tetraen-5-yl sulfate

• ChemBase编号: 168146
• 分子式: C18H19NaO5S
• 平均质量: 370.39523
• 单一同位素质量: 370.08508899
• SMILES: c1c(cc2c(c1)[C@@H]1C(=CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1
• InChIKey: QTTMOCOWZLSYSV-QWAPEVOJSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-5-yl sulfate
• IUPAC传统名: sodium (1S,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,9-tetraen-5-yl sulfate
• 别名: 3-(Sulfooxy)estra-1,3,5(10),7-tetraen-17-one Sodium Salt; 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one Hydrogen Sulfate Sodium Salt; Sodium Equilin 3-Monosulfate; Sodium Equilin Sulfate; Equilin 3-Sulfate Sodium Salt

登记号

• CAS号: 16680-47-0
• PubChem SID: 162262278
• PubChem CID: 23676225

理论计算性质

• Acid pKa: -1.8478276
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0517421
• LogD (pH = 7.4): 1.0517374
• Log P: 3.428136
• 摩尔折射率: 88.8025 cm^3
• 极化性: 35.279266 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 159-161°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - E592820

A metabolite of Equilin (E592800).

参考文献

• Hajdu, A., et al.: Experientia, 27, 956 (1971)
• Adams, W.P., et al.: J. Pharma. Sci., 68, 986 (1971)