Emericellamide B

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Formula C34H61N5O7
IUPAC Name (3s,6s,9s,12s,18r,19r)-19-[(1s,3s)-1,3-dimethylnonyl]-9-isobutyl-12-isopropyl-3,6,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Molecular Mass 651.877 g·mol−1
Heat of Formation -1739.6 ± 16.7 kJ·mol−1
Dipole Moment 3.72 ± 1.08 D
Volume 873.87 Å 3
Surface Area 649.11 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy 0.91 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,6s,9s,12s,18r,19r)-19-[(1s,3s)-1,3-dimethylnonyl]-9-isobutyl-12-isopropyl-3,6,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
  • (3s,6s,9s,12s,18r,19r)-19-[(1s,3s)-1,3-dimethylnonyl]-9-isobutyl-12-isopropyl-3,6,18-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-triquinone
  • (3s,6s,9s,12s,18r,19r)-3,6,18-trimethyl-19-[(2s,4s)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
InChIKey MBENBNLUEFQFSL-BFKPYXRSSA-N
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