D-γ-Glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-Dideoxy-2-(Methylamino)-Alpha-D-Galactopyranosyl]Oxy}-7-Hydroxy-2-[(2-Hydroxy-7-Methoxy-5-Methyl-1-Naphthoyl)Oxy]-7-[(4R)-2-Oxo-1,3-Dioxolan-4-Yl]-1,2,3,7-Tetrahydro-S-Indacen-1-Yl}-L-Cysteinylglycine

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Properties Simple | Detailed

Formula C45H52N4O18S
IUPAC Name (2r)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[(1s,2s,3r,7r)-3-[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-(methylamino)tetrahydropyran-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carbonyl)oxy-7-[(4r)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
Molecular Mass 968.975 g·mol−1
Heat of Formation -2979.2 ± 16.7 kJ·mol−1
Dipole Moment 12.93 ± 1.08 D
Volume 1091.01 Å 3
Surface Area 815.58 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[(1s,2s,3r,7r)-3-[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-methylamino-tetrahydropyran-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carbonyl)oxy-7-[(4r)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (2r)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[(1s,2s,3r,7r)-3-[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-methylamino-tetrahydropyran-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carbonyl)oxy-7-[(4r)-2-keto-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]thio]methyl]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (2r)-2-amino-5-[[(1r)-2-(carboxymethylamino)-1-[[[(1s,2s,3r,7r)-3-[[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-methylamino-2-tetrahydropyranyl]oxy]-7-hydroxy-2-[(2-hydroxy-7-methoxy-5-methyl-1-naphthyl)-oxomethoxy]-7-[(4r)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]thio]methyl]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (2r)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[(1s,2s,3r,7r)-3-[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-methylamino-oxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methyl-naphthalen-1-yl)carbonyloxy-7-[(4r)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
  • (2r)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[[(1s,2s,3r,7r)-3-[(2r,3r,4r,5r,6r)-4,5-dihydroxy-6-methyl-3-methylaminooxan-2-yl]oxy-7-hydroxy-2-(2-hydroxy-7-methoxy-5-methylnaphthalene-1-carbonyl)oxy-7-[(4r)-2-oxo-1,3-dioxolan-4-yl]-2,3-dihydro-1h-s-indacen-1-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
InChIKey HZICOJKOTQKXNL-RKDHACFISA-N
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