Bacitracin, Pharmaceutical Secondary Standard; Certified Reference Material , CAS No.6714010

CAS: 6714010 Cat. No.: B1240322 Molecular Weight: 1422.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
• IUPAC Name: (4R)-4-[[(2S)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: CLKOFPXJLQSYAH-RNHDWVCBSA-N
• INCHI: 1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1
• Molecular Weight: 1422.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Cyclic peptides Glutamic acid and derivatives Leucine and derivatives Isoleucine and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides Thiazolecarboxamides Imidazolyl carboxylic acids and derivatives Benzene and substituted derivatives Dicarboxylic acids and derivatives N-acyl amines Thiazolines Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Primary carboxylic acid amides Lactams Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Carbonyl compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Cyclic alpha peptide - Glutamic acid or derivatives - Leucine or derivatives - Isoleucine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Thiazolecarboxamide - Fatty amide - N-acyl-amine - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Fatty acyl - Heteroaromatic compound - Imidazole - Azole - Thiazole - Meta-thiazoline - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Amino acid - Lactam - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• 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: 1422.700 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 17
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 31
• Exact Mass: 1421.75 Da
• Monoisotopic Mass: 1421.75 Da
• Topological Polar Surface Area: 556.000 Ų
• Heavy Atom Count: 100
• Formal Charge: 0
• Complexity: 2850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1