(3β,5β,12β)-3-(2-((6-((2,5-Dioxo-1-Pyrrolidinyl)Oxy)-6-Oxohexyl)Amino)-2-Oxoethoxy)-12,14-Dihydroxycard-20(22)-Enolide

Molecule SVG Image

Properties Simple | Detailed

Formula C21H8N2O10
IUPAC Name (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoate
Molecular Mass 448.296 g·mol−1
Heat of Formation -1820.4 ± 16.7 kJ·mol−1
Dipole Moment 7.82 ± 1.08 D
Volume 786.37 Å 3
Surface Area 622.77 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2,5-dioxopyrrolidin-1-yl) 6-[2-[[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]ethanoylamino]hexanoate
  • 6-[[2-[[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-oxoethyl]amino]hexanoic acid (2,5-dioxo-1-pyrrolidinyl) ester
  • 6-[[2-[[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-12,14-dihydroxy-17-(5-keto-2h-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoic acid succinimido ester
  • dig nhs
  • digoxigenin nhs-ester
  • epsilon-(digoxigenin-3-0-acetamido)caproic acid n-hydroxysuccinimide ester
InChIKey KHNDABJZSPPYLE-FUGFVFQCSA-N
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