Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Grundinformationen
- CAS
910580-56-2- Standard-SMILES
CCC(=O)C[C@H]1CNCCc2c([nH]c3ccccc23)[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1- InChIKey
GHCGXAFOOQYBDC-QPSORRKESA-N- Summenformel
- C45H54N4O10
- Durchschnittliche Molmasse
- 810,9 g/mol
- Monoisotopische Masse
- 810,38399393
Namen und Bezeichner
- Bevorzugter Name
- Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
- IUPAC
- methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
- Englischer Name
- VincristineM1
- Summenformel
- C45H54N4O10
- Molmasse
- 810.93
Namen und Synonyme
910580-56-2Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylateCHEMBL3544839DTXSID40648844Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-10-hydroxy-5-methoxy-4-[(5S,7S)-7-methoxycarbonyl-5-(2-oxobutyl)-2,3,4,5,6,8-hexahydro-1H-azonino[5,4-b]indol-7-yl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-caMethyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-1-formyl-3-hydroxy-16-methoxy-15-[(5S,7S)-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-6,7-didehydroaspidospermidine-3-carboxylateMethyl 4beta-(acetyloxy)-1-formyl-3beta-hydroxy-16-methoxy-15-[(5S,7S)-7-(methoxycarbonyl)-5-(2-oxobutyl)-1,2,3,4,5,6,7,8-octahydroazonino[5,4-b]indol-7-yl]-2beta,5alpha,12beta,19alpha-6,7-didehydroaspidospermidine-3alpha-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 177 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 59
- Formalladung
- 0
- Komplexität
- 1.690
Physikochemische Eigenschaften
- Siedepunkt
- 892.9 · 892.9±65.0 °C(Predicted)
- Dichte
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 11.1 · 11.10±0.60(Predicted)
Chemie und Industrie
Anwendungen
VerwendenThe selective metabolite of Vincristine by CYP3A5.
Zugehörige Reaktionen
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