Streptogramin B - ≥95% , CAS No.11136668

CAS: 11136668 Cat. No.: S1020344 Molecular Weight: 867.000

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C
• IUPAC Name: N-[(3S,6S,12R,15S,16R,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
• InChIKey: YGXCETJZBDTKRY-DZCVGBHJSA-N
• INCHI: 1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1
• Molecular Weight: 867.000

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: Macrolide lactams Alpha amino acid esters Macrolactams N-acyl-alpha amino acids and derivatives Pyridinecarboxamides 2-heteroaryl carboxamides Aniline and substituted anilines Dialkylarylamines Piperidinones Hydroxypyridines Pyrrolidines Vinylogous acids Heteroaromatic compounds Tertiary carboxylic acid amides Carboxylic acid esters Cyclic ketones Secondary carboxylic acid amides Lactones Lactams Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Hydroxypyridine - Piperidinone - Monocyclic benzene moiety - Benzenoid - Piperidine - Pyridine - Vinylogous acid - Tertiary carboxylic acid amide - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Secondary carboxylic acid amide - Cyclic ketone - Tertiary amine - Carboxamide group - Lactone - Lactam - Ketone - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic 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: cyclodepsipeptide

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: 867.000 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 866.396 Da
• Monoisotopic Mass: 866.396 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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