(11R,17S)-17-(4-Hydroxybenzyl)-18,23-Dioxo-1,6,10,22-Tetraazatricyclo[9.7.6.1~12,16~]Pentacosa-12(25),13,15-Trien-15-Yl Acetate

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Properties Simple | Detailed

Formula C30H39N4O5
IUPAC Name (11r,17s)-17-(4-hydroxybenzyl)-18,23-dioxo-1,6,10,22-tetraazatricyclo[9.7.6.1 12,16 ]pentacosa-12(25),13,15-trien-15-yl acetate
Molecular Mass 535.654 g·mol−1
Heat of Formation -780.5 ± 16.7 kJ·mol−1
Dipole Moment 6.16 ± 1.08 D
Volume 647.0 Å 3
Surface Area 462.91 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 3.16 ± eV
Point Group Symmetry C1
Synonyms
  • 1,6,10,22-tetraazatricyclo(9.7.6.112,16)pentacosa-12(25),13,15-triene-18,23-dione, 15-(acetyloxy)-17-((4-hydroxyphenyl)methyl)-, (11r-(11r*,17s*))-
  • schweinine
CAS Number(s)
  • 133084-04-5
InChIKey LSZMIIMBHCIRKT-RRPNLBNLSA-N
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