actagardine, unoxidised form
Grundinformationen
- Standard-SMILES
CCC(C)C1NC(=O)C(C(C)C)NC(=O)C2NC(=O)CNC(=O)C3CSC(C)C(NC(=O)C4CSCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(Cc5c[nH]c6ccccc56)C(=O)NC(C(C)C)C(=O)N4)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)N3)C(C)SCC(NC1=O)C(=O)NC(C)C(=O)NC(C(=O)O)CSC2C- InChIKey
BONKUOOMLCEDCZ-UHFFFAOYSA-N- Summenformel
- C81H124N20O23S4
- Durchschnittliche Molmasse
- 1.874,2 g/mol
- Monoisotopische Masse
- 1.872,80310423
Überblick
Actagardine, unoxidised form is a polypeptide.
Namen und Bezeichner
- Bevorzugter Name
- actagardine, unoxidised form
- IUPAC
- 11-[[18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-36-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
Namen und Synonyme
Actagardine, unoxidised formRefChem:10945511-(((18-amino-5,8,11,14,17-pentahydroxy-15-(hydroxymethyl)-9-((1H-indol-3-yl)methyl)-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl)(hydroxy)methylidene)amino)-33,44-bis(butan-2-yl)-41-(2-carboxyethyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecahydroxy-4,12,22,28-tetramethyl-8-(2-methylpropyl)-36-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo(19.9.8.8,)hexatetraconta-6,9,16,19,26,29,31,34,37,39,42,45-dodecaene-25-carboxylate11-((18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl)amino)-33,44-di(butan-2-yl)-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-36-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo(19.9.8.85,15)hexatetracontane-25-carboxylic acid11-({[18-amino-5,8,11,14,17-pentahydroxy-15-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-3-yl](hydroxy)methylidene}amino)-33,44-bis(butan-2-yl)-41-(2-carboxyethyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecahydroxy-4,12,22,28-tetramethyl-8-(2-methylpropyl)-36-(propan-2-yl)-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecaazatricyclo[19.9.8.8,]hexatetraconta-6,9,16,19,26,29,31,34,37,39,42,45-dodecaene-25-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,7
- Polarare Oberfläche (TPSA)
- 762 Ų
- H-Brücken-Donoren
- 23
- H-Brücken-Akzeptoren
- 28
- Frei drehbare Bindungen
- 17
- Schwere Atome
- 128
- Formalladung
- 0
- Komplexität
- 4.010
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