Protopanaxatriol

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Formula C28H16O4
IUPAC Name (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
Molecular Mass 416.424 g·mol−1
Heat of Formation -1105.9 ± 16.7 kJ·mol−1
Dipole Moment 1.73 ± 1.08 D
Volume 620.36 Å 3
Surface Area 466.27 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 1.29 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(1r)-1-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
  • (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(1r)-1-hydroxy-1,5-dimethylhex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
  • (3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-17-[(2r)-2-hydroxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,6,12-triol
InChIKey SHCBCKBYTHZQGZ-DLHMIPLTSA-N
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