10-Deacetylbaccatin Iii

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Properties Simple | Detailed

Formula C29H36O10
IUPAC Name (5r)-14-ethynyl-2,2',6-trimethylene-8-(oxomethylene)spiro[10,13-dioxabicyclo[7.5.0]tetradec-1(9)-ene-5,1'-cyclopropane]-3,4,7,12-tetrone; formaldehyde
Molecular Mass 544.590 g·mol−1
Heat of Formation -1638.0 ± 16.7 kJ·mol−1
Dipole Moment 6.16 ± 1.08 D
Volume 606.02 Å 3
Surface Area 414.43 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy 2.25 ± eV
Point Group Symmetry C1
Synonyms
  • 10-deacetylbaccatin- iii from taxus baccata
  • 5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate
  • 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-
CAS Number(s)
  • 32981-86-5
InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N
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