4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((S)-3-(1-(5-chloropyrimidin-2-yl)cyclopropyl)-2-oxooxazolidin-5-yl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid
Grundinformationen
- Standard-SMILES
CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H]2CN(C3(c4ncc(Cl)cn4)CC3)C(=O)O2)CC1=O- InChIKey
CNYBJHQUCXQKAQ-TXMVMVGJSA-N- Summenformel
- C45H62ClN3O7
- Durchschnittliche Molmasse
- 792,4 g/mol
Namen und Bezeichner
- Bevorzugter Name
- 4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((S)-3-(1-(5-chloropyrimidin-2-yl)cyclopropyl)-2-oxooxazolidin-5-yl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid
- IUPAC
- 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(5S)-3-[1-(5-chloropyrimidin-2-yl)cyclopropyl]-2-oxo-1,3-oxazolidin-5-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Namen und Synonyme
CHEMBL5939624SCHEMBL15105861CNYBJHQUCXQKAQ-TXMVMVGJSA-NBDBM271434US10064873, Example 604- {[(1R,2R,10S,13R,14R, 17S,19R)-5-[(5S)-3-[1-(5- chloropyrimidin-2- yl)cyclopropyl]-2-oxo-1,3- oxazolidin-5-yl]- 1,2,14,18,18- pentamethyl-7-oxo-8- (propan-2- yl)pentacyclo[11.8.0.0{circumflex over ()} {2,10}.0{circumflex over ()}{5,9}.0{circumflex over ()}{14,19}] henicos-8-en-17-yl]oxy}- 2,2-dimethyl-4- oxobutanoic acid4-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((S)-3-(1-(5-chloropyrimidin-2-yl)cyclopropyl)-2-oxooxazolidin-5-yl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl)oxy)-2,2-dimethyl-4-oxobutanoic acid
Datenbank-Bezeichner
- PubChem CID
- 86690399
- ChEMBL
CHEMBL5939624
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 8,5
- Polarare Oberfläche (TPSA)
- 136 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 56
- Formalladung
- 0
- Komplexität
- 1.710
Zugehörige Reaktionen
1
Notizen zur Verbindung
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