(2α,5Beta,7Beta,10Beta,13α)-4,10-Diacetoxy-1,7,13-Trihydroxy-9-Oxo-5,20-Epoxytax-11-En-2-Yl Benzoate

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Formula C31H38O11
IUPAC Name (2alpha,5beta,7beta,10beta,13alpha)-4,10-diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Molecular Mass 586.627 g·mol−1
Heat of Formation -1837.3 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 656.49 Å 3
Surface Area 448.59 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate
  • 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
  • [2ar-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one
  • baccatin iii
  • baccatin- iii
CAS Number(s)
  • 27548-93-2
InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N
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