Epothilone C - ≥95% , CAS No.186692-73-9

CAS: 186692-73-9 Cat. No.: E1023903 Molecular Weight: 477.66 PubChem CID: 9891226

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CCCC=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C
• IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• InChIKey: BEFZAMRWPCMWFJ-QJKGZULSSA-N
• INCHI: 1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
• Isomeric SMILES: C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C
• PubChem CID: 9891226
• Molecular Weight: 477.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues
      • Subclass Epothilones and analogues

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Epothilones and analogues
• Intermediate Tree Nodes: Not available
• Direct Parent: Epothilones and analogues
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary alcohols Lactones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Epothilone - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Ketone - Lactone - Secondary alcohol - Cyclic ketone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.
• External Descriptors: Macrolides and lactone polyketides

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: 477.700 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 477.255 Da
• Monoisotopic Mass: 477.255 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 734.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1