Katanosin B - Moligand™ , CAS No.118374-47-3

CAS: 118374-47-3 Cat. No.: K611314 PubChem CID: 11693839

GRADE & PURITY Moligand™

Synonyms

Lysobactin|Katanosin B|118374-47-3|Katanosin A, 7-L-isoleucine-|84AOO1Y4OP|UNII-84AOO1Y4OP|SCHEMBL13220266|Katanosin A, 7-L-isoleucine-8-L-allothreonine-|Q27896293|L-SERINE, D-LEUCYL-L-LEUCYL-(.BETA.R)-.BETA.-HYDROXY-L-PHENYLALANYL-(3R)-3-HYDROXY-L-LEUCYL

Storage

Room temperature

Specifications

Synonyms

Lysobactin | Katanosin B | 118374-47-3 | Katanosin A, 7-L-isoleucine- | 84AOO1Y4OP | UNII-84AOO1Y4OP | SCHEMBL13220266 | Katanosin A, 7-L-isoleucine-8-L-allothreonine- | Q27896293 | L-SERINE, D-LEUCYL-L-LEUCYL-(.BETA.R)-.BETA.-HYDROXY-L-PHENYLALANYL-(3R)-3-HYDROXY-L-LEUCYL

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
• InChIKey: KQMKBWMQSNKASI-AVSFGBOWSA-N
• INCHI: 1S/C58H97N15O17/c1-12-30(10)39-53(85)71-40(31(11)75)52(84)64-24-38(76)69-42(45(78)47(60)79)55(87)68-37(25-74)57(89)90-46(32-17-14-13-15-18-32)43(73-51(83)36(23-28(6)7)66-48(80)33(59)21-26(2)3)56(88)72-41(44(77)29(8)9)54(86)67-35(22-27(4)5)50(82)65-34(49(81)70-39)19-16-20-63-58(61)62/h13-15,17-18,26-31,33-37,39-46,74-75,77-78H,12,16,19-25,59H2,1-11H3,(H2,60,79)(H,64,84)(H,65,82)(H,66,80)(H,67,86)(H,68,87)(H,69,76)(H,70,81)(H,71,85)(H,72,88)(H,73,83)(H4,61,62,63)/t30-,31-,33+,34+,35-,36-,37-,39-,40-,41-,42-,43-,44+,45-,46+/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)CC(C)C)[C@@H](C(C)C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N)C2=CC=CC=C2)CO)[C@@H](C(=O)N)O)[C@H](C)O
• Alternate CAS: 118374-47-3
• PubChem CID: 11693839
• MeSH Entry Terms: katanosin B;lysobactin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Depsipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Depsipeptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclic depsipeptides
• Alternative Parents: Leucine and derivatives Macrolide lactams Alpha amino acid esters Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Benzene and substituted derivatives N-acyl amines Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Carboxylic acid esters Guanidines Lactams Lactones Carboximidamides Azacyclic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Imines Hydrocarbon derivatives Carbonyl compounds Primary alcohols Organopnictogen compounds Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclic depsipeptide - Leucine or derivatives - Macrolide lactam - Alpha-amino acid ester - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Monocyclic benzene moiety - N-acyl-amine - Fatty amide - Fatty acyl - Benzenoid - Primary carboxylic acid amide - Amino acid or derivatives - Guanidine - Lactam - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Lactone - Carboxylic acid ester - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carboximidamide - Monocarboxylic acid or derivatives - Primary amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Primary alcohol - Imine - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 1276.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 23
• Exact Mass: 1275.72 Da
• Monoisotopic Mass: 1275.72 Da
• Topological Polar Surface Area: 532.000 Ų
• Heavy Atom Count: 90
• Formal Charge: 0
• Complexity: 2480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1