(3β,5β)-3-{[N-(4-Aminobutyl)Glycyl]Oxy}-5,14-Dihydroxy-19-Oxocard-20(22)-Enolide

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Properties Simple | Detailed

Formula C29H44N2O7
IUPAC Name [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-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]phenanthren-3-yl] 2-(4-aminobutylamino)acetate
Molecular Mass 532.669 g·mol−1
Heat of Formation -1353.5 ± 16.7 kJ·mol−1
Dipole Moment 9.61 ± 1.08 D
Volume 640.58 Å 3
Surface Area 507.48 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 2.77 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-aminobutylamino)acetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-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]phenanthren-3-yl] ester
  • 2-(4-aminobutylamino)acetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-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]phenanthren-3-yl] ester
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-10-methanoyl-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]phenanthren-3-yl] 2-(4-aminobutylamino)ethanoate
  • glycine, n-(4-aminobutyl)-, (3beta,5beta,14beta)-21,23-epoxy-5,14-dihydroxy-19,23-dioxo-24-norchol-20(22)-en-3-yl ester
  • n-(4'-amino-n-butyl)-3-aminoacetylstrophanthidin
CAS Number(s)
  • 40520-83-0
InChIKey DPSQMLWKHZUFKB-SBQWKNPYSA-N
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