Grundinformationen
- Standard-SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCOCC1- InChIKey
LVJSVTWBHUSYSZ-OBIZLECESA-N- Summenformel
- C31H50N2O5
- Durchschnittliche Molmasse
- 530,7 g/mol
- Monoisotopische Masse
- 530,3719727
Namen und Bezeichner
- Bevorzugter Name
- Rocuronium Bromide Impurity 31
- IUPAC
- [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- Englischer Name
- Androstane-3,17-diol,2-(4-morpholinyl)-16-(1-pyrrolidinyl)
- Summenformel
- C31H50N2O5
- Molmasse
- 530.74
Namen und Synonyme
Rocuronium Bromide Impurity 31119302-22-6Desallyl Rocuronium Diacetate[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 3,17-diacetate, (2beta,3alpha,5alpha,16beta,17beta)-Rocuronium Bromide Impurity 54SCHEMBL3851529LVJSVTWBHUSYSZ-OBIZLECESA-NDTXSID601115993(2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)-androstane-3,17-diol diacetate(2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1pyrrolidinyl)-androstane-3,17-diol diacetate(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholino-16-(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
Weitere Namen anzeigen
Rocuronium Bromide Impurity 45Rocuronium Bromide Impurity 28Androstane-3,17-diol,2-(4-morpholinyl)-16-(1-pyrrolidinyl)(2β,3α,5α,16β,17β)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)-3,17-bis(acetyloxyoxy)androstaneAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 3,17-diacetate, (2β,3α,5α,16β,17β)-
2-(Morpholin-4-yl)-16-(pyrrolidin-1-yl)-2beta,3alpha,5alpha,16beta,17beta-androstane-3,17-diyl diacetateAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 3,17-diacetate, (2I(2),3I+/-,5I+/-,16I(2),17I(2))-
Datenbank-Bezeichner
- CAS
119302-22-6- PubChem CID
- 54054638
- DTXSID
DTXSID601115993
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 68,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 38
- Formalladung
- 0
- Komplexität
- 901
Physikochemische Eigenschaften
- Siedepunkt
- 583.9 · 583.9±50.0 °C(Predicted)
- Dichte
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 9.63 · 9.63±0.20(Predicted)
Chemie und Industrie
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