Grundinformationen
- Standard-SMILES
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC1C(O)CC(OC2C(=O)C(NC(=O)OC)=C3/C(=C\CSSSC)[C@]2(O)C#C/C=C\C#C[C@@H]3OC2OC(C)C(NOC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NCC)CO2)OC1C- InChIKey
XRUOAZDGFKHLOS-SWIZYSBBSA-N- Summenformel
- C58H78N4O22S4
- Durchschnittliche Molmasse
- 1.311,5 g/mol
- Monoisotopische Masse
- 1.310,39905414
Überblick
Esperamicin A1b is an amidobenzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Esperamicin A1B
- IUPAC
- [6-[[(2S,5Z,9R,13E)-2-[3-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
Namen und Synonyme
Esperamicin A1BRefChem:137878((2S,3R,4S,6S)-6-(((5Z,13E)-2-((2R,3S,4R,5R)-3-((4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl)oxy-4-hydroxy-5-(((4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl)oxyamino)-6-methyloxan-2-yl)oxy-9-hydroxy-12-(methoxycarbonylamino)-13-(2-(methyltrisulfanyl)ethylidene)-11-oxo-10-bicyclo(7.3.1)trideca-1(12),5-dien-3,7-diynyl)oxy)-3-hydroxy-2-methyloxan-4-yl) 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate[(2S,3R,4S,6S)-6-[[(5Z,13E)-2-[(2R,3S,4R,5R)-3-[(4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[[(4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate88895-06-1Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4S-methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-12-((2,6-dideoxy-3-O-(4,5-dimethoxy-2-((2-methoxy-1-oxo-2-propenyl)amino)benzoyl)-alpha-L-lyso-hexopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1R-(1R*,4Z,8S*,12S*,13E))-
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 428 Ų
- H-Brücken-Donoren
- 8
- H-Brücken-Akzeptoren
- 28
- Frei drehbare Bindungen
- 27
- Schwere Atome
- 88
- Formalladung
- 0
- Komplexität
- 2.670
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…
N-(2-(((6-(((2S,5Z,9R,13E)-2-((3-((5-(ethylamino)-4-methoxyoxan-2-yl)oxy)-4-hydroxy-5-(((4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl)oxy)amino)-6-methyloxan-2-yl)oxy)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-13-(2-((methylsulfanyl)disulfanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidate
N-(2-(((6-(((2S,5Z,9R,13E)-2-((3-((5-(ethylamino)-4-methoxyoxan-2-yl)oxy)-4-hydroxy-5-(((4-hydroxy-6-methyl-5-(methylsulphanyl)oxan-2-yl)oxy)amino)-6-methyloxan-2-yl)oxy)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-13-(2-((methylsulphanyl)disulphanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidate
N-(2-(((6-(((2S,5Z,9R,13E)-2-((3-((5-(ethylamino)-4-methoxyoxan-2-yl)oxy)-4-hydroxy-5-(((4-hydroxy-6-methyl-5-(methylsulphanyl)oxan-2-yl)oxy)amino)-6-methyloxan-2-yl)oxy)-9-hydroxy-12-((hydroxy(methoxy)methylidene)amino)-13-(2-((methylsulphanyl)disulphanyl)ethylidene)-11-oxobicyclo(7.3.1)trideca-1(12),5-dien-3,7-diyn-10-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy)carbonyl)-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acid
N-(2-{[(6-{[(2S,5Z,9R,13E)-2-[(3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulfanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl)oxy]-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidate
N-(2-{[(6-{[(2S,5Z,9R,13E)-2-[(3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulphanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl)oxy]-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-13-{2-[(methylsulphanyl)disulphanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidate
N-(2-{[(6-{[(2S,5Z,9R,13E)-2-[(3-{[5-(ethylamino)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-5-({[4-hydroxy-6-methyl-5-(methylsulphanyl)oxan-2-yl]oxy}amino)-6-methyloxan-2-yl)oxy]-9-hydroxy-12-{[hydroxy(methoxy)methylidene]amino}-13-{2-[(methylsulphanyl)disulphanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-10-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]carbonyl}-4,5-dimethoxyphenyl)-2-methoxyprop-2-enimidic acid
Weitere Namen anzeigen
CHEBI:208881
Datenbank-Bezeichner
- ChEBI
CHEBI:208881
