(3R,6S,9S,13S)-9-Benzyl-3-[(2S)-2-Butanyl]-13-[(2S)-2-Hexanyl]-6-Methyl-1-Oxa-4,7,10-Triazacyclotridecane-2,5,8,11-Tetrone

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Properties Simple | Detailed

Formula C27H41N3O5
IUPAC Name (3r,6s,9s,13s)-9-benzyl-6-methyl-13-[(1s)-1-methylpentyl]-3-[(1s)-1-methylpropyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
Molecular Mass 487.632 g·mol−1
Heat of Formation -1086.0 ± 16.7 kJ·mol−1
Dipole Moment 5.94 ± 1.08 D
Volume 622.57 Å 3
Surface Area 486.8 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,6s,9s,13s)-3-[(2s)-butan-2-yl]-13-[(2s)-hexan-2-yl]-6-methyl-9-(phenylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
  • (3r,6s,9s,13s)-6-methyl-13-[(1s)-1-methylpentyl]-9-(phenylmethyl)-3-sec-butyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
  • (3r,6s,9s,13s)-9-(benzyl)-6-methyl-13-[(1s)-1-methylpentyl]-3-sec-butyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-diquinone
InChIKey VEELKRGSLCNVAR-QVZGIDAOSA-N
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