6-Bromo-5-(Methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-Trimethyl-8-[(2S)-1-Oxo-1-(1H-Pyrrol-2-Yl)-2-Propanyl]-1,7-Dioxaspiro[5.5]Undec-2-Yl}Methyl)-1,3-Benzoxazole-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C29H36BrN3O6
IUPAC Name 6-bromo-5-(methylamino)-2-[[(2s,3r,5r,6s,8r,9r)-3,5,9-trimethyl-2-[(1s)-1-methyl-2-oxo-2-(1h-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Molecular Mass 602.517 g·mol−1
Heat of Formation -925.8 ± 16.7 kJ·mol−1
Dipole Moment 4.20 ± 1.08 D
Volume 657.68 Å 3
Surface Area 460.84 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 4-bromo-a23187
  • 4-bromo-calcimycin
  • 4-bromo-calcium ionophore a23187
  • 6-bromo-2-[[(2s,3r,5r,6s,8r,9r)-2-[(1s)-2-keto-1-methyl-2-(1h-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-methylamino-1,3-benzoxazole-4-carboxylic acid
  • 6-bromo-5-methylamino-2-[[(2s,3r,5r,6s,8r,9r)-3,5,9-trimethyl-2-[(1s)-1-methyl-2-oxo-2-(1h-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
InChIKey LDXQFZZGVTWFCF-FHYGWRBKSA-N
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