Borrelidin

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Properties Simple | Detailed

Formula C28H43NO6
IUPAC Name (1r,2r)-2-[(1s)-6-cyano-1-[(3s,4s,6s,8s)-3-hydroxy-4,6,8-trimethyl-undecanoyl]oxy-7-oxo-hept-4-ynyl]cyclopentanecarboxylic acid
Molecular Mass 489.644 g·mol−1
Heat of Formation -1225.5 ± 16.7 kJ·mol−1
Dipole Moment 7.13 ± 1.08 D
Volume 621.72 Å 3
Surface Area 461.99 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy 2.31 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r)-2-[(2s,4e,6z,8r,9s,11r,13s,15s,16s)-7-cyano-8,16-dihydroxy-18-keto-9,11,13,15-tetramethyl-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
  • (1r,2r)-2-[(2s,4e,6z,8r,9s,11r,13s,15s,16s)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]-1-cyclopentanecarboxylic acid
  • (1r,2r)-2-[(2s,4e,6z,8r,9s,11r,13s,15s,16s)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
  • 2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl)-cyclopentanecar boxylic acid
  • 2-(7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl)-cyclopentanecarboxylic acid
  • borrelidine
  • treponemycin
CAS Number(s)
  • 97328-74-0
InChIKey OJCKRNPLOZHAOU-UGKRXNSESA-N
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