Methyl (1R,13R,15R,18S,19R,20S,21R)-18-Hydroxy-21-(4-Nitrobenzoyl)Oxy-11,12,14,15,16,17,18,19,20,21-Decahydro-1H-Yohimban-3-Ium-2-Ylium-19-Carboxylate

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Formula C28H29N3O7
IUPAC Name methyl (1r,13r,15r,18s,19r,20s,21r)-18-hydroxy-21-(4-nitrobenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1h-yohimban-3-ium-2-ylium-19-carboxylate
Molecular Mass 519.546 g·mol−1
Heat of Formation -679.1 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 586.89 Å 3
Surface Area 435.12 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
InChIKey IYBWFDQYIXEJQH-IZUVYGNBSA-N
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