42-Hydroxypalytoxin
Grundinformationen
- CAS
1544691-76-0- Standard-SMILES
C=C(/C=C\C[C@@H](O)[C@@H](O)[C@H](O)C/C=C/C=C\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H]([C@@H](O)[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/[C@H](O)C[C@@H](C)[C@H](O)C(=O)N/C=C/C(=O)NCCCO)[C@H](O)[C@@H](O)[C@@H]4O)O5)[C@H](O)[C@@H](O)[C@H]3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]1O[C@H](/C=C\[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
AFGYWOQMAMWZKR-AXGWGWBPSA-N- Summenformel
- C129H223N3O55
- Durchschnittliche Molmasse
- 2.696,1 g/mol
- Monoisotopische Masse
- 2.694,4745082
Überblick
(42S-50R)42-hydroxypalytoxin is a terpene glycoside.
Namen und Bezeichner
- Bevorzugter Name
- 42-Hydroxypalytoxin
- IUPAC
- (E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
Namen und Synonyme
42-Hydroxypalytoxin(42S-50R)42-hydroxypalytoxin42S-Hydroxy-50S-palytoxinUNII-IB826O241442-Hydroxypalytoxin from palythoa tuberculosaIB826O24141544691-76-0RefChem:100585(2S,3R,5R,6E,8R,9S)-10-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-11-(((1R,3S,5S,7R)-5-((8S,9S)-9-((2R,3R,4R,5R,6S)-6-((2S,3S,4E,6S,9R,10R)-10-((2S,4R,5S,6R)-6-((2R,3R)-4-((2R,3S,4R,5R,6S)-6-((2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-(((2R,3R,4R,5S,6R)-6-((1Z,3R,4R)-5-((1S,3R,5R,7R)-7-(2-((2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl)ethyl)-2,6-dioxabicyclo(3.2.1)octan-3-yl)-3,4-dihydroxypent-1-en-1-yl)-3,4,5-trihydroxyoxan-2-yl)methyl)-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl)-3,4,5-trihydroxyoxan-2-yl)-2,3-dihydroxybutyl)-4,5-dihydroxyoxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl)-3,4,5,6-tetrahydroxyoxan-2-yl)-8,9-dihydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo(3.2.1)octan-7-yl)methyl)-1,2,3,4,5-pentahydroxydodecyl)-3,4,5-trihydroxyoxan-2-yl)-2,5,8,9-tetrahydroxy-N-((1E)-2-((3-hydroxypropyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-3,7-dimethyldec(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S,9S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(3-hydroxypropyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec(E,2S,3R,5R,8R,9S)-10-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-12-((1R,5S)-5-(9-((2R,3R,4R,5R,6S)-6-((E,2S,3S,6S,9R,10R)-10-((2S,4R,5S,6R)-6-((2R,3R)-4-((2R,3S,4R,5R,6S)-6-((2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-((2R,3R,4R,5S,6R)-6-((Z,3R,4S)-5-((1R,5R)-7-(2-((2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl)ethyl)-2,6-dioxabicyclo(3.2.1)octan-3-yl)-3,4-dihydroxypent-1-enyl)-3,4,5-trihydroxyoxan-2-yl)-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl)-3,4,5-trihydroxyoxan-2-yl)-2,3-dihydroxybutyl)-4,5-dihydroxy-2-methyloxan-2-yl)-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl)-3,4,5,6-tetrahydroxyoxan-2-yl)-8,9-dihydroxynonyl)-1,3-dimethyl-6,8-dioxabicyclo(3.2.1)octan-7-yl)-1,2,3,4,5-pentahydroxy-11-methyldodecyl)-3,4,5-trihydroxyoxan-2-yl)-2,5,8,9-tetrahydroxy-N-((E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl)-3,7-dimethyldec-6-enamide(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,5S)-5-[9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4S)-5-[(1R,5R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxy-2-methyloxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8,9-dihydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
Weitere Namen anzeigen
42-hydroxy-palytoxinCHEBI:220957DTXSID401046037
Datenbank-Bezeichner
- CAS
1544691-76-0- PubChem CID
- 90479398
- DTXSID
DTXSID401046037- ChEBI
CHEBI:220957- UNII
- IB826O2414
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -7
- Polarare Oberfläche (TPSA)
- 1.050 Ų
- H-Brücken-Donoren
- 46
- H-Brücken-Akzeptoren
- 56
- Frei drehbare Bindungen
- 80
- Schwere Atome
- 187
- Formalladung
- 0
- Komplexität
- 5.290
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