(2R,4S)-N-Butyl-4-Hydroxy-2-Methyl-4-[(4As,7E,12R,15S,17As)-15-Methyl-14,17-Dioxo-2,3,4,4A,6,9,11,12,13,14,15,16,17,17A-Tetradecahydro-1H-Pyrido[2,3-I][1,11,4,7]Dithiadiazacyclopentadecin-12-Yl]Butanamide

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Properties Simple | Detailed

Formula C24H42N4O4S2
IUPAC Name (2r,4s)-n-butyl-4-hydroxy-2-methyl-4-[(1s,4e,9r,12s,15s)-12-methyl-11,14-dioxo-2,7-dithia-10,13,16-triazabicyclo[13.4.0]nonadec-4-en-9-yl]butanamide
Molecular Mass 514.745 g·mol−1
Heat of Formation -836.5 ± 16.7 kJ·mol−1
Dipole Moment 10.46 ± 1.08 D
Volume 635.37 Å 3
Surface Area 489.76 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s)-n-butyl-4-[(1s,4e,9r,12s,15s)-11,14-diketo-12-methyl-2,7-dithia-10,13,16-triazabicyclo[13.4.0]nonadec-4-en-9-yl]-4-hydroxy-2-methyl-butyramide
  • (2r,4s)-n-butyl-4-hydroxy-2-methyl- 4-((e)-(4as,12r,15s,17as)-15-methyl -14,17-dioxo-2,3,4,4a,6,9,11,12,13, 14,15,16,17,17a-tetradecahydro-1h-5 ,10-dithia-1,13,16-triaza-benzocycl opentadecen-12-yl)-butyramide
  • (2r,4s)-n-butyl-4-hydroxy-2-methyl-4-[(1s,4e,9r,12s,15s)-12-methyl-11,14-dioxo-2,7-dithia-10,13,16-triazabicyclo[13.4.0]nonadec-4-en-9-yl]butanamide
  • axf
InChIKey FIWCVIADXWJIGF-NFXSCPKSSA-N
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