sodium (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidene-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl sulfate

• ChemBase编号: 168819
• 分子式: C22H27NaO5S
• 平均质量: 426.50155
• 单一同位素质量: 426.14768925
• SMILES: C1CC(=O)C=C2[C@H]1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=C)([C@@](CC2)(C#C)OS(=O)(=O)[O-])CC.[Na+]
• Canonical SMILES: CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OS(=O)(=O)[O-])CCC1=CC(=O)CC[C@H]31.[Na+]
• InChI: InChI=1S/C22H28O5S.Na/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,5-2)27-28(24,25)26;/h2,12,17-20H,3-4,6-11,13H2,1H3,(H,24,25,26);/q;+1/p-1/t17-,18-,19-,20+,21-,22-;/m0./s1
• InChIKey: FPQSBKTYNLEVIF-WTQAHHRUSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl sulfate
• IUPAC传统名: sodium (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidene-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl sulfate
• 别名: Etonogestrel Sulfate Sodium Salt

登记号

• PubChem SID: 162262951
• PubChem CID: 57369477

理论计算性质

• Acid pKa: -1.3297443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.279772
• LogD (pH = 7.4): 1.279757
• Log P: 3.6561556
• 摩尔折射率: 105.2217 cm^3
• 极化性: 42.05101 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E933635

A metabolite of Etonogestrel.