Zaragozic Acid A

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Properties Simple | Detailed

Formula C35H46O14
IUPAC Name (1s,3s,4s,5r,6r,7r)-1-[(4s,5r)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-[(e,4s,6s)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Molecular Mass 690.731 g·mol−1
Heat of Formation -2533.8 ± 16.7 kJ·mol−1
Dipole Moment 6.17 ± 1.08 D
Volume 826.73 Å 3
Surface Area 654.24 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy 2.52 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,3s,5s,6r,7r)-5-[(4s,5r)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-7-[(e,4s,6s)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
  • (1r,2s,3s,5s,6r,7r)-5-[(4s,5r)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-7-[(e,4s,6s)-4,6-dimethyl-1-oxooct-2-enoxy]-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
  • (1r,2s,3s,5s,6r,7r)-5-[(4s,5r)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-7-[(e,4s,6s)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
  • (1r,2s,3s,5s,6r,7r)-5-[(4s,5r)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-7-[(e,4s,6s)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
  • (1r,2s,3s,5s,6r,7r)-5-[3-[(1s,2r)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-7-[(e,4s,6s)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
  • gr 105155x
  • l-erythro-l-glycero-d-altro-7-trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-c-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-, 11-acetate 5-(4,6-dimethyl-2-octenoate), (5(2e,4s,6s),7s)-
  • l-erythro-l-glycero-d-altro-7-trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-c-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-, 11-acetate 5-[(2e,4s,6s)-4,6-dimethyl-2-octenoate], (7s)-
  • squalastatin s1
  • squalestatin
  • squalestatin 1
CAS Number(s)
  • 142561-96-4
InChIKey DFKDOZMCHOGOBR-NCSQYGPNSA-N
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