Emericellamide A

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Formula C31H55N5O7
IUPAC Name (3s,6s,9s,12s,18r,19r)-9-isobutyl-12-isopropyl-3,6,18-trimethyl-19-[(1s)-1-methylheptyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Molecular Mass 609.798 g·mol−1
Heat of Formation -1674.1 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 810.23 Å 3
Surface Area 599.87 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9s,12s,18r,19r)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2s)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
  • (3s,6s,9s,12s,18r,19r)-9-isobutyl-12-isopropyl-3,6,18-trimethyl-19-[(1s)-1-methylheptyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
  • (3s,6s,9s,12s,18r,19r)-9-isobutyl-12-isopropyl-3,6,18-trimethyl-19-[(1s)-1-methylheptyl]-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-triquinone
InChIKey QURRTAYEASAREY-OOVPVTRWSA-N
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