(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-Hydroxy-9,13-Dimethyl-5-Oxa-16-Azahexacyclo[10.9.0.0~2,9~.0~4,8~.0~13,19~.0~16,20~]Henicosan-6-One

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Formula C21H31NO3
IUPAC Name (1r,2s,4s,8r,9s,12s,13r,19r,20r)-20-hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.0 2,9 .0 4,8 .0 13,19 .0 16,20 ]henicosan-6-one
Molecular Mass 345.476 g·mol−1
Heat of Formation -622.3 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 420.8 Å 3
Surface Area 324.59 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 1.14 ± eV
Point Group Symmetry C1
Synonyms
  • 3-aza-3,6-cyclo-a-homopregnan-21-oic acid, 6,16-dihydroxy-, gamma-lactone, (3alpha,5beta,6beta,16beta)-
  • amphomycin, sodium deriv.
  • ccnsmdrd
  • cycloneosamandaridine
  • ecomytrin
  • sodium amphomycin
CAS Number(s)
  • 63653-28-1
  • 63653-59-8
InChIKey KFGZZMBROBJWRH-KTNYHBKCSA-N
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