epothilone E , CAS No.201049-37-8

CAS: 201049-37-8 Cat. No.: E1273892 Formule: C₂₆H₃₉NO₇S Poids moléculaire: 509.66 PubChem CID: 9806341

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Specifications

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INHIBITOR

Noms et identifiants

• Sourires canoniques: CC1CCCC2C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)CO)C
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• InChIKey: FCCNKYGSMOSYPV-OKOHHBBGSA-N
• INCHI: 1S/C26H39NO7S/c1-14-7-6-8-18-20(33-18)10-19(15(2)9-17-13-35-22(12-28)27-17)34-23(30)11-21(29)26(4,5)25(32)16(3)24(14)31/h9,13-14,16,18-21,24,28-29,31H,6-8,10-12H2,1-5H3/b15-9+/t14-,16+,18+,19-,20-,21-,24-/m0/s1
• Isomères SMILES: C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)CO)/C
• PubChem CID: 9806341
• Poids moléculaire: 509.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 Carboxylic acid esters Lactones Cyclic ketones Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Hydrocarbon derivatives Organic oxides Organonitrogen compounds Aromatic alcohols Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic 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 - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Alcohol - Aromatic alcohol - Aromatic heteropolycyclic 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: 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

Propriétés chimiques et physiques

• Poids moléculaire: 509.700 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 509.245 Da
• Monoisotopic Mass: 509.245 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 788.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1