Epothilone D

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Properties Simple | Detailed

Formula C27H42NO5S
IUPAC Name (4s,7r,8s,9s,13z,16r)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(e)-1-methyl-2-(2-methylthiazol-3-ium-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione
Molecular Mass 492.691 g·mol−1
Heat of Formation -996.5 ± 16.7 kJ·mol−1
Dipole Moment 4.84 ± 1.08 D
Volume 620.7 Å 3
Surface Area 466.92 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,7r,8s,9s,13z,16r)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-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,16r)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(e)-1-methyl-2-(2-methyl-4-thiazolyl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione
  • (4s,7r,8s,9s,13z,16r)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione
  • (4s,7r,8s,9s,13z,16r)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quinone
InChIKey XOZIUKBZLSUILX-PGMQIKBKSA-N
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