(2S,11S,11As)-2-Hydroxy-11-Methoxy-1,2,3,10,11,11A-Hexahydro-5H-Pyrrolo[2,1-C][1,4]Benzodiazepin-5-One

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Properties Simple | Detailed

Formula C13H16N2O3
IUPAC Name (6s,6as,8s)-8-hydroxy-6-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Mass 248.278 g·mol−1
Heat of Formation -400.5 ± 16.7 kJ·mol−1
Dipole Moment 3.87 ± 1.08 D
Volume 287.14 Å 3
Surface Area 256.42 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,6as,8s)-8-hydroxy-6-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • 5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,10,11,11a-hexahydro-2-hydroxy-11-methoxy-, (2s-(2-alpha,11-beta,11a-beta))-
  • abbeymycin
CAS Number(s)
  • 108073-64-9
InChIKey SSMFXCDUJJPFBJ-UWJYBYFXSA-N
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