5-(Methylamino)-2-({(2R,3R,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-Oxo-1-(1H-Pyrrol-2-Yl)-2-Propanyl]-1,7-Dioxaspiro[5.5]Undec-2-Yl}Methyl)-1,3-Benzoxazole-4-Carboxylic Acid

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Formula C29H38N3O6
IUPAC Name 5-(methylamino)-2-[[(2s,3r,5r,6s,8s,9s)-3,5,9-trimethyl-2-[(1r)-1-methyl-2-oxo-2-(3h-pyrrol-1-ium-3-id-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazol-3-ium-7a-ide-4-carboxylic acid
Molecular Mass 524.629 g·mol−1
Heat of Formation -918.9 ± 16.7 kJ·mol−1
Dipole Moment 2.21 ± 1.08 D
Volume 629.21 Å 3
Surface Area 463.52 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
InChIKey HIYAVKIYRIFSCZ-UGUVHLCNSA-N
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