Levonorgestrel EP Impurity B

HCID 29979902CAS 1095-74-5

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Grundinformationen

Standard-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
Summenformel: C21H28O2
Durchschnittliche Molmasse: 312,4 g/mol
Monoisotopische Masse: 312,20893013

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: 13-Ethyl-17-hydroxy-18,19-dinorpregn-5(10)-en-20-yn-3-one
Summenformel: C21H28O2
Molmasse: 312.45

Namen und Synonyme

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)-QCMLVDXPKCBMFQ-MJCUULBUSA-N

Weitere Namen anzeigen

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

(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)UCL9B6Y5RBLevonorgestrel impurity B CRSSCHEMBL11856287DTXSID80652581Norgestrel impurity B [EP IMPURITY]IE23089

Datenbank-Bezeichner

CAS: 1095-74-5、19914-67-1
PubChem CID: 29979902
DTXSID: DTXSID80652581
UNII: E8SU3M53QV、UCL9B6Y5RB

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 23
Formalladung: 0
Komplexität: 621

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171C
Siedepunkt: 454 · 454.0±45.0 °C(Predicted)
Dichte: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 13.1 · 13.10±0.40(Predicted)
Major Application: pharmaceutical (small molecule)
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