Chemical Compound

Neopalytoxin

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Neopalytoxin chemical structure
Primary Record

Neopalytoxin

In stock
550 g
Purity
98.1 %

Compound Identifiers & Properties

PubChem CID
146684854
SMILES
C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\C=C\C[C@H]([C@@H]([C@@H](C/C=C\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/C1CC(C(O1)C(=O)N/C=C/C(=O)NCCCO)C)/C)O)O)O)O)O)O)O)O)O)O)C
Canonical 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[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/C6CC(C)C(C(=O)N/C=C/C(=O)NCCCO)O6)[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

Names & Synonyms

  • Neopalytoxin
  • RefChem:165322
  • CHEBI:221687
  • DTXSID801334022
  • 5-[(E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-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-hydroxynonyl]-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]-3,4-dihydroxy-2-methylpent-1-enyl]-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3-methyloxolane-2-carboxamide
  • (2E)-3-(((5-((1E,3R,4S)-5-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-11-(((1R,3S,5S,7R)-5-((8S)-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-hydroxynonyl)-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)-3,4-dihydroxy-2-methylpent-1-en-1-yl)-3-methyloxolan-2-yl)(hydroxy)methylidene)amino)-N-(3-hydroxypropyl)pr
  • (2E)-3-[({5-[(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S)-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-hydroxynonyl]-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]-3,4-dihydroxy-2-methylpent-1-en-1-yl]-3-methyloxolan-2-yl}(hydroxy)methylidene)amino]-N-(3-hydroxypropyl)pr
  • (E)-5-(5-((E,3R,4S)-5-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-12-(5-((8S)-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-(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-hydroxynonyl)-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)-3,4-dihydroxy-2-methylpent-1-enyl)-3-methyloxolan-2-yl)-N-(2-hydroxyethyl)-5-oxopent-2-enamide
  • (E)-5-[5-[(E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[5-[(8S)-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-[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-hydroxynonyl]-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]-3,4-dihydroxy-2-methylpent-1-enyl]-3-methyloxolan-2-yl]-N-(2-hydroxyethyl)-5-oxopent-2-enamide
  • 5-((E,3R,4S)-5-((2R,3R,4R,5S,6R)-6-((1S,2R,3S,4S,5R,11S)-12-((1R,3S,5S,7R)-5-((8S)-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-hydroxynonyl)-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)-3,4-dihydroxy-2-methylpent-1-enyl)-N-((E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl)-3-methyloxolane-2-carboxamide
  • 5-{(1E,3R,4S)-5-[(2R,3R,4R,5S,6R)-6-{(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-{(8S)-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)-21-[(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]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-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-hydroxynonyl}-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]-3,4-dihydroxy-2-methylpent-1-en-1-yl}-N-{(1E)-3-[(3-hydroxypropyl)amino]-3-oxoprop-1-en-1-yl}-3-methyloxolane-2-c