(4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-21,26-dimethoxy-17-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol
Grundinformationen
- CAS
479-36-7- Standard-SMILES
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3NCC2)N(C)CC4- InChIKey
AKGWXHYTRBFUAD-SXOMAYOGSA-N- Summenformel
- C35H36N2O6
- Durchschnittliche Molmasse
- 580,7 g/mol
- Monoisotopische Masse
- 580,25733687
Überblick
Daphnoline is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.
Namen und Bezeichner
- Bevorzugter Name
- (4aR,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-21,26-dimethoxy-17-methyl-2H-1,24:12,15-dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol
- IUPAC
- (1R,14S)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
- Englischer Name
- daphnoline
- Summenformel
- C35H36N2O6
- Molmasse
- 580.67
Namen und Synonyme
DaphnolineTrilobaminTrilobamine(+)-Daphnoline479-36-71I098GKO6U2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-17-methyl-, (4aR,16aS)-2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,22-diol, 3,4,4a,5,16a,17,18,19-octahydro-21,26-dimethoxy-17-methyl-, (4ar-(4ar*,16as*))-(1R,14S)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol(1R,14S)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol(3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno(6,5-b)furan-2-one(3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,5
- Polarare Oberfläche (TPSA)
- 92,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 43
- Formalladung
- 0
- Komplexität
- 917
Physikochemische Eigenschaften
- Schmelzpunkt
- 194 · 194-196°
- Siedepunkt
- 717.7 · 717.7±60.0 °C(Predicted)
- Dichte
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- 9.39 · 9.39±0.20(Predicted)
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