Ouabain

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Properties Simple | Detailed

Formula C21H11O12
IUPAC Name 4-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
Molecular Mass 455.305 g·mol−1
Heat of Formation -2377.0 ± 16.7 kJ·mol−1
Dipole Moment 4.37 ± 1.08 D
Volume 653.35 Å 3
Surface Area 481.44 Å 2
HOMO Energy -10.10 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • 11018-89-6 (octahydrate)
  • 1beta,3beta,5beta,11alpha,14,19-hexahydroxycard-20(22)-enolide 3-(6-deoxy-alpha-l-mannopyranoside)
  • 3-[(6-deoxy-.alpha.-l-mannopyranosyl)oxy]-1,5,11.alpha.,14,19-pentahydroxycard-20(22)-enolide
  • 4-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,5,11,14-tetrahydroxy-13-methyl-10-methylol-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • acocantherine
  • bpbio1_000664
  • d00112
  • g-strophanthin
  • g-strophanthin (jan)
  • obn
  • smp1_000142
CAS Number(s)
  • 630-60-4
InChIKey LPMXVESGRSUGHW-HBYQJFLCSA-N
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