Levonorgestrel EP Impurity B
基本情報
- CAS
1095-74-5- 標準SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21CC- InChIKey
QCMLVDXPKCBMFQ-MJCUULBUSA-N- 分子式
- C21H28O2
- 平均分子量
- 312.4 g/mol
- 単同位体質量
- 312.20893013
名称と識別子
- 優先名称
- Levonorgestrel EP Impurity B
- IUPAC
- (8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
- 英語名
- 13-Ethyl-17-hydroxy-18,19-dinorpregn-5(10)-en-20-yn-3-one
- 分子式
- C21H28O2
- 分子量
- 312.45
名称と別名
19914-67-1Levonorgestrel EP Impurity BLevonorgestrel Impurity BE8SU3M53QVUNII-E8SU3M53QVLevonoregestrel impurity B [EP]13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-5(10)-en-20-yn-3-one13-Ethyl-17-hydroxy-18,19-dinor-17a-pregn-5(10)-en-20-yn-3-one(Levo Norgestrel Impurity)(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one(17alpha)-13-Ethyl-17-hydroxy-18,19-dinorpregn-5(10)-en-20-yn-3-one18,19-Dinorpregn-5(10)-en-20-yn-3-one, 13-ethyl-17-hydroxy-, (17alpha)-(8R,9S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-4,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
名称をさらに表示
Levonorgestrel EP IMP BEP Levonorgestrel Impurity B13-Ethyl-17a-ethynyl-17-hydroxygon-5(10)-en-3-one13-Ethyl-17α-ethynyl-17-hydroxygon-5(10)-en-3-one17-Ethinyl-17-hydroxy-18-methylestr-5(10)-en-3-oneLevonorgestrel Impurity 2（Levonorgestrel EP Impurity B）13-Ethyl-17-hydroxy-18,19-dinorpregn-5(10)-en-20-yn-3-one13-ethyl-17-hydroxy-18,19-dinor-17α-pregn-5(10)-en-20-yn-3-one13-ethyl-17-hydroxy-18,19-dinor-17a-pregn-5(10)-en-20-yn-3-one
1095-74-5QCMLVDXPKCBMFQ-MJCUULBUSA-N(17a)-13-ethyl-17-hydroxy-18,19-Dinorpregn-5(10)-en-20-yn-3-one; 18,19-Dinor-17a-pregn-5(10)-en-20-yn-3-one, 13-ethyl-17-hydroxy- (7CI,8CI); 13-Ethyl-17a-ethynyl-17-hydroxygon-5(10)-en-3-one; Levonorgestrel Imp. B (EP)13-Ethyl-17-hydroxy-18,19-dinor-17Alpha-pregn-5(10)-en-20-yn-3-one(Levo Norgestrel Impurity)Norgestrel Impurity 7UCL9B6Y5RBLevonorgestrel impurity B CRSSCHEMBL11856287
データベース識別子
- CAS
1095-74-5、19914-67-1- PubChem CID
- 29979902
- DTXSID
DTXSID80652581- UNII
- E8SU3M53QV、UCL9B6Y5RB
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 621
物理化学的性質
- 融点
- 169 · 169-171C
- 沸点
- 454 · 454.0±45.0 °C(Predicted)
- 比重(密度)
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- 貯蔵温度
- Refrigerator
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 13.1 · 13.10±0.40(Predicted)
- 主な用途
- 医薬品（低分子化合物）
- InChI
- 1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,17-19,23H,3,5-13H2,1H3/t17-,18-,19+,20+,21+/m1/s1
- InChIKey
- QCMLVDXPKCBMFQ-MJCUULBUSA-N
- SMILES
- O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)C4=C(CC3)CC(=O)CC4)CC1)CC)C#C
化学的性質
化学的特性White Solid
化学と産業
応用分野
使用EP Levonorgestrel impurity B
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
読み込み中…