(1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-dione

• ChemBase编号: 176032
• 分子式: C21H26O3
• 平均质量: 326.42934
• 单一同位素质量: 326.18819469
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)CC
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C21H26O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,11,14-16,18,24H,3,5-10,12H2,1H3/t14-,15-,16-,18+,20+,21+/m1/s1
• InChIKey: RFOBDGUKWSBLIQ-UYNWWRBASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,8-dione
• IUPAC传统名: (1S,2R,10R,11S,14R,15S)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,8-dione
• 别名: 13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yne-3,6-dione; (+/-)-6-Keto Norgestrel; 6-Oxo Norgestrel; (17α)-13-Ethyl-17-hydroxy-18,19-dinorpregn-4-en-20-yne-3,6-dione; 6-Keto Levonorgestrel; 6-Oxo D-(-)-Norgestrel

登记号

• CAS号: 1175109-63-3
• PubChem SID: 164231942
• PubChem CID: 71751379

理论计算性质

• Acid pKa: 15.752933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9945133
• LogD (pH = 7.4): 2.9945133
• Log P: 2.9945133
• 摩尔折射率: 92.7187 cm^3
• 极化性: 35.91774 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O858350

An impurity of D-(-)-Norgestrel (N689510).

Toronto Research Chemicals - O858340

An impurity of Norgestrel (N689500).