9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin
Grundinformationen
- CAS
150821-39-9- Standard-SMILES
CO[C@H]1C[C@@H]2CC[C@@H](C)C(=O)C(O)(O2)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C- InChIKey
PZJRKKHZEUDQHR-XASJUNOOSA-N- Summenformel
- C51H79NO13
- Durchschnittliche Molmasse
- 914,2 g/mol
- Monoisotopische Masse
- 913,55514157
Namen und Bezeichner
- Bevorzugter Name
- 9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin
- IUPAC
- (8S,11S,14R,15E,17R,18R,20R,22S,23E,25E,27E,29S,31S,34R)-1,17-dihydroxy-11-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-18,29-dimethoxy-14,16,20,22,28,34-hexamethyl-10,36-dioxa-3-azatricyclo[29.4.1.03,8]hexatriaconta-15,23,25,27-tetraene-2,9,13,19,35-pentone
- Englischer Name
- Rapamycin Impurity 2
- Summenformel
- C51H79NO13
- Molmasse
- 914.19
Namen und Synonyme
150821-39-99,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin (>80%)Sirolimus Impurity 7DTXSID301160363(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,34aS)-9,28-dihydroxy-3-((R)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-3,4,9,10,13,14,21,22,23,24,25,26,32,33,34,34a-hexadecahydro-5H-23,28-epoxypyri(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,34aS)-9,28-Dihydroxy-3-{1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,13,14,21,22,23,24,25,26,32,33,34,34a-tetradecahydro-3H-23,28-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,27,29(4H,6H,12H,28H,31H)-pentoneRapamycin isomersSIROLIMUS ISOMER C (RAPAMYCIN ISOMER C))Rapamycin, 9,14-deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxo-
Datenbank-Bezeichner
- CAS
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,9
- Polarare Oberfläche (TPSA)
- 195 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 65
- Formalladung
- 0
- Komplexität
- 1.760
Physikochemische Eigenschaften
- Schmelzpunkt
- 90 °C · >90°C (dec.)
- Siedepunkt
- 997.9 · 997.9±65.0 °C(Predicted)
- Dichte
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Dichloromethane (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.4 · 9.40±0.70(Predicted)
- Farbe
- Pale Yellow
- InChIKey
- PZJRKKHZEUDQHR-UNCTVSBUNA-N
Chemie und Industrie
Anwendungen
Verwenden9,14-Deepoxy-15-deoxo-14-deoxy-9,15-epoxy-15-hydroxy-14-oxorapamycin can be prepared as an immunosuppressant.
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