(3S,11S,11As)-8,11-Dihydroxy-3,7-Dimethoxy-1,2,3,10,11,11A-Hexahydro-5H-Pyrrolo[2,1-C][1,4]Benzodiazepin-5-One

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Formula C14H18N2O5
IUPAC Name (6s,6as,9s)-3,6-dihydroxy-2,9-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Mass 294.303 g·mol−1
Heat of Formation -777.4 ± 16.7 kJ·mol−1
Dipole Moment 3.09 ± 1.08 D
Volume 330.65 Å 3
Surface Area 290.09 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,6as,9s)-3,6-dihydroxy-2,9-dimethoxy-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-8,11-dihydroxy-3,7-dimethoxy-, (3s-(3alpha,11beta,11abeta))-
  • rk 1441a
  • rk-1441a
CAS Number(s)
  • 132035-29-1
InChIKey XKTHCVPMSHHKSI-XDTLVQLUSA-N
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