Erisimin

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Formula C29H42O9
IUPAC Name (3s,5s,8r,9s,10s,13r,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Mass 534.638 g·mol−1
Heat of Formation -1758.9 ± 16.7 kJ·mol−1
Dipole Moment 11.24 ± 1.08 D
Volume 624.96 Å 3
Surface Area 467.77 Å 2
HOMO Energy -9.67 ± 0.55 eV
LUMO Energy 2.94 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-17-(5-keto-2h-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3-[[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxaldehyde
  • helveticoside
CAS Number(s)
  • 630-64-8
InChIKey QBILRDAMJUPXCX-AGAUEGNUSA-N
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