Ixabepilone

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Formula C27H42N2O5S
IUPAC Name (1s,3s,7s,10r,11s,12s,16r)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Molecular Mass 506.698 g·mol−1
Heat of Formation -918.8 ± 16.7 kJ·mol−1
Dipole Moment 6.36 ± 1.08 D
Volume 632.57 Å 3
Surface Area 485.16 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy 2.27 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(e)-1-methyl-2-(2-methyl-4-thiazolyl)vinyl]-17-oxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
  • (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-17-oxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
  • (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[(e)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-17-oxa-13-azabicyclo[14.1.0]heptadecane-8,12-quinone
  • 17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1e)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1s,3s,7s,10r,11s,12s,16r)-
  • azaepothilone b
  • bms 247550-1
  • d04645
  • ixabepilone (jan/usan)
CAS Number(s)
  • 219989-84-1
InChIKey FABUFPQFXZVHFB-PVYNADRNSA-N
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