Epothilone C

HCID 9891226

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Grundinformationen

CAS: 186692-73-9
Standard-SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey: BEFZAMRWPCMWFJ-QJKGZULSSA-N
Summenformel: C26H39NO5S
Durchschnittliche Molmasse: 477,7 g/mol

Überblick

Epothilone C is an epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).

Namen und Bezeichner

Bevorzugter Name: Epothilone C
IUPAC: (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

Namen und Synonyme

Epothilone C186692-73-9Desoxyepothilone A(-)-Deoxyepothilone AEpo C(-)-Desoxyepothilone A18T00XLN7ECHEBI:80029(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(4S,7R,8S,9S,13Z,16S)-4,8-Dihydroxy-5,5,7,9-tetramethyl-16-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)oxacyclohexadec-13-ene-2,6-dioneOxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9-tetramethyl-16-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S,7R,8S,9S,13Z,16S)-(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

Weitere Namen anzeigen

epothilone A, desoxyRefChem:137331Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9-tetramethyl-16-((E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (4S,7R,8S,9S,13Z,16S)-Epothilone C [WHO-DD]Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9-tetramethyl-16-(1E)-1-methyl-2-(2-methyl-4-tSCHEMBL4870UNII-18T00XLN7EOxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9-tetramethyl-16-(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl-, (4S,7R,8S,9S,13Z,16S)-

Datenbank-Bezeichner

CAS: 186692-73-9
PubChem CID: 9891226
ChEMBL: CHEMBL319648
ChEBI: CHEBI:80029
UNII: 18T00XLN7E

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP: 5,1
Polarare Oberfläche (TPSA): 125 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 2
Schwere Atome: 33
Formalladung: 0
Komplexität: 734

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory Information · 1 Eintrag

Oxacyclohexadec-13-ene-2,6-dione, 4,8-dihydroxy-5,5,7,9-tetramethyl-16-(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl-, (4S,7R,8S,9S,13Z,16S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.