(13R,16Ar)-13-[(1R,2S)-1,2-Dihydroxyheptyl]-1,4,5,6,7,8,9,10,11,13,16,16A-Dodecahydropyrido[2,1-D][1,5,9]Triazacyclotridecin-2(3H)-One

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Formula C21H39N3O3
IUPAC Name (1s,13r,17r)-17-[(1r,2s)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
Molecular Mass 381.553 g·mol−1
Heat of Formation -709.2 ± 16.7 kJ·mol−1
Dipole Moment 3.42 ± 1.08 D
Volume 502.72 Å 3
Surface Area 357.37 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (13r,17r)-17-[(1r,2s)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
  • pyrido(2,1-d)(1,5,9)triazacyclotridecin-2(3h)-one, 13-(1,2-dihydroxyheptyl)-1,4,5,6,7,8,9,10,11,13,16,16a-dodecahydro-, (13r*(1r*,2s*),16ar*)-(+)-
InChIKey KZZKPJBKEJKNAK-WERVVEIQSA-N
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