(2E,11R,11As)-2-Ethylidene-8,11-Dihydroxy-7-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 C15H18N2O4
IUPAC Name (6r,6as,8e)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Mass 290.314 g·mol−1
Heat of Formation -563.6 ± 16.7 kJ·mol−1
Dipole Moment 4.64 ± 1.08 D
Volume 335.82 Å 3
Surface Area 300.27 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,6as,8e)-8-ethylidene-3,6-dihydroxy-2-methoxy-6,6a,7,9-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • 11-demethyltomaymycin
  • 5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 2-ethylidene-1,2,3,10,11,11a-hexahydro-8,11-dihydroxy-7-methoxy-
CAS Number(s)
  • 55511-85-8
InChIKey QUYGRHFKOMIUQW-CYXMTJDRSA-N
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