N-{[(3R,4S,7S,10S,11R)-3-Ethyl-11,15-Dihydroxy-3,7-Dimethyl-10-(Methylamino)-6,9-Dioxo-2-Oxa-5,8-Diazabicyclo[10.3.1]Hexadeca-1(16),12,14-Trien-4-Yl]Carbonyl}Glycine

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Properties Simple | Detailed

Formula C21H30N4O8
IUPAC Name 2-[[(2r,3s,6s,9s,10r)-10-ethyl-2,13-dihydroxy-6,10-dimethyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-9-carbonyl]amino]acetic acid
Molecular Mass 466.485 g·mol−1
Heat of Formation -1459.2 ± 16.7 kJ·mol−1
Dipole Moment 5.84 ± 1.08 D
Volume 542.92 Å 3
Surface Area 407.28 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(3r,4s,7s,10s,11r)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-methylamino-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-yl]carbonylamino]ethanoic acid
  • 2-[[(3r,4s,7s,10s,11r)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-methylamino-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
  • 2-[[(3r,4s,7s,10s,11r)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-methylamino-6,9-dioxo2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
  • 2-[[(3r,4s,7s,10s,11r)-3-ethyl-11,15-dihydroxy-6,9-diketo-3,7-dimethyl-10-methylamino-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]amino]acetic acid
  • 2-[[[(3r,4s,7s,10s,11r)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-methylamino-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-yl]-oxomethyl]amino]acetic acid
InChIKey XAJYTGHEDODUTC-KILRJQPKSA-N
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