(4Ar,4Bs,5S,6As,6Bs,9Ar,10As,10Bs)-6B-Glycoloyl-5-Hydroxy-4A,6A,8-Trimethyl-4A,4B,5,6,6A,6B,9A,10,10A,10B,11,12-Dodecahydro-2H-Naphtho[2',1':4,5]Indeno[1,2-D][1,3]Oxazol-2-One

Molecule SVG Image

Properties Simple | Detailed

Formula C23H29NO5
IUPAC Name (1s,2s,4r,8s,9s,11s,12s,13r)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
Molecular Mass 399.480 g·mol−1
Heat of Formation -787.7 ± 16.7 kJ·mol−1
Dipole Moment 4.72 ± 1.08 D
Volume 470.05 Å 3
Surface Area 368.28 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • 21-deacetyldeflazacort
  • 21-desacetyl-deflazacort
  • 21-hydroxy-deflazacort
  • 21-hydroxy-df
  • 5'h-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione, 11,21-dihydroxy-2'-methyl-, (11beta,16beta)-
  • l 6485
  • l-6485
CAS Number(s)
  • 110954-80-8
  • 72099-44-6
  • 77414-07-4
  • 99332-18-0
  • 13649-57-5
InChIKey KENSGCYKTRNIST-RVUAFKSESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N