Norvancomycin , CAS No.10419027

CAS: 10419027 Cat. No.: N1049435 Molecular Weight: 1435.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)N)O)Cl)CO)O)O)(C)N)O
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• InChIKey: NUAQIRUAZSJTAI-YRPZDAAMSA-N
• INCHI: 1S/C65H73Cl2N9O24/c1-22(2)11-33(68)57(87)75-48-50(82)25-6-9-37(31(66)13-25)96-39-15-27-16-40(54(39)100-64-55(53(85)52(84)41(21-77)98-64)99-43-20-65(4,70)56(86)23(3)95-43)97-38-10-7-26(14-32(38)67)51(83)49-62(92)74-47(63(93)94)30-17-28(78)18-36(80)44(30)29-12-24(5-8-35(29)79)45(59(89)76-49)73-60(90)46(27)72-58(88)34(19-42(69)81)71-61(48)91/h5-10,12-18,22-23,33-34,41,43,45-53,55-56,64,77-80,82-86H,11,19-21,68,70H2,1-4H3,(H2,69,81)(H,71,91)(H,72,88)(H,73,90)(H,74,92)(H,75,87)(H,76,89)(H,93,94)/t23-,33+,34-,41+,43-,45+,46+,47-,48+,49-,50+,51+,52+,53-,55+,56+,64-,65-/m0/s1
• Molecular Weight: 1435.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Aminoglycosides Phenolic glycosides Leucine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Disaccharides Diarylethers O-glycosyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides N-acyl amines Oxanes Secondary carboxylic acid amides 1,2-aminoalcohols Primary carboxylic acid amides Secondary alcohols Lactams Amino acids Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organic oxides Primary alcohols Organopnictogen compounds Carbonyl compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Aminoglycoside core - Phenolic glycoside - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - O-glycosyl compound - Glycosyl compound - Disaccharide - Diaryl ether - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Amino saccharide - Benzenoid - Aryl chloride - N-acyl-amine - Oxane - Fatty amide - Fatty acyl - Aryl halide - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Amino acid - Lactam - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Acetal - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid - Polyol - Ether - Monocarboxylic acid or derivatives - Primary alcohol - Primary amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alcohol - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Primary aliphatic amine - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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: 1435.200 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 26
• Rotatable Bond Count: 12
• Exact Mass: 1433.41 Da
• Monoisotopic Mass: 1433.41 Da
• Topological Polar Surface Area: 544.000 Ų
• Heavy Atom Count: 100
• Formal Charge: 0
• Complexity: 2940.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 18
• 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