Epothilone C

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Formula C25H39NO5S
IUPAC Name (4s,7r,8s,9s,13z,16s)-16-[(e)-2-(2,5-dihydrothiazol-4-yl)-1-methyl-vinyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
Molecular Mass 465.646 g·mol−1
Heat of Formation -948.1 ± 16.7 kJ·mol−1
Dipole Moment 5.72 ± 1.08 D
Volume 601.23 Å 3
Surface Area 451.29 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (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-[(e)-1-methyl-2-(2-methyl-4-thiazolyl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione
  • (4s,7r,8s,9s,13z,16s)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione
  • (4s,7r,8s,9s,13z,16s)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quinone
InChIKey BEFZAMRWPCMWFJ-QJKGZULSSA-N
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