Methyl (3β,18β)-3-Acetoxy-27-(Benzoyloxy)Lup-20(29)-En-28-Oate

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Properties Simple | Detailed

Formula C40H56O6
IUPAC Name methyl (1r,3as,5as,5br,7ar,9s,11ar,11br,13ar,13bs)-9-acetoxy-5a-(benzoyloxymethyl)-1-isopropenyl-5b,8,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Molecular Mass 632.869 g·mol−1
Heat of Formation -1225.2 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 782.25 Å 3
Surface Area 562.9 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • lup-20(29)-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-
CAS Number(s)
  • 102637-02-5
InChIKey MYBPKOKJNVOFNJ-GTKYOZKMSA-N
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