Methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Grundinformationen
- CAS
61551-77-7- Standard-SMILES
CC=C1CN2C3Cc4c(n(C)c5ccc(C6CC7C(=CC)CN(C)C(Cc8c6[nH]c6ccccc86)C7C(=O)OC)cc45)C2(O)CC1C3CO- InChIKey
NZQQNPWOZBAVEC-UHFFFAOYSA-N- Summenformel
- C41H48N4O4
- Durchschnittliche Molmasse
- 660,8 g/mol
Namen und Bezeichner
- Bevorzugter Name
- Methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- IUPAC
- methyl 15-ethylidene-12-[15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- Englischer Name
- 3'-Hydroxyaccedinisine
- Summenformel
- C41H48N4O4
- Molmasse
- 660.86
Namen und Synonyme
Accedinine3'-Hydroxyaccedinisine3-(3,17-Dihydroxy-1-methylsarpagan-10-yl)vobasan-17-oic acid methyl ester3-(3α,17-Dihydroxy-1-methylsarpagane-10-yl)vobasan-17-oic acid methyl esterVobasan-17-oic acid, 3-(3,17-dihydroxy-1-methylsarpagan-10-yl)-, methyl ester
Datenbank-Bezeichner
- CAS
61551-77-7
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 94 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 49
- Formalladung
- 0
- Komplexität
- 1.370
Physikochemische Eigenschaften
- Dichte
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.44 · 13.44±0.40(Predicted)
Chemie und Industrie
Anwendungen
BeschreibungA reinvestigation of the alkaloid content of Tabernaernontana accedens has resulted in the isolation of three new alkaloids, accedinine, accedinisine and N-demethyl_x0002_voacamine. Accedinine forms a colourless oil with no definite boiling point. It is laevorotatory having a specific rotation of [α]D20 - 81 ° (c 0.7, CHCI3). The ultraviolet spectrum in EtOH is indicative of indole bases with absorption maxima at 231, 286 and 293 nm. The dimeric structure given has been assigned primarily on the basis of the NMR spectrum.
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