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

• ChemBase编号: 175616
• 分子式: C20H25NaO5S
• 平均质量: 400.46427
• 单一同位素质量: 400.13203918
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(C#C)OS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H26O5S.Na/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;/h1,12,15-18H,4-11H2,2H3,(H,22,23,24);/q;+1/p-1/t15-,16+,17+,18-,19-,20-;/m0./s1
• InChIKey: DBUGBCIOKFFPLO-RQXHZPKUSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-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,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl sulfate
• 别名: (17α)-17-(Sulfooxy)-19-norpregn-4-en-20-yn-3-one Sodium Salt; 17-Hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one Hydrogen Sulfate Sodium Salt; Norethindrone Sulfate Sodium Salt

登记号

• CAS号: 19778-24-6
• PubChem SID: 164231526
• PubChem CID: 46782586

理论计算性质

• Acid pKa: -1.3972224
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89582795
• LogD (pH = 7.4): 0.8958151
• Log P: 3.2722137
• 摩尔折射率: 96.2946 cm^3
• 极化性: 38.629 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: >90°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - N676010

A metabolite of Norethindrone.