Pregn-5-En-3-Ol, 20-Methyl-21-((7-Nitro-4-Benzofurazanyl)Amino)-, (3β,20S)-

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Properties Simple | Detailed

Formula C28H38N4O4
IUPAC Name (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1s)-1-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Mass 494.626 g·mol−1
Heat of Formation -80.9 ± 16.7 kJ·mol−1
Dipole Moment 10.36 ± 1.08 D
Volume 599.36 Å 3
Surface Area 479.97 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -2.16 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1s)-1-methyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(1s)-1-methyl-2-[(7-nitrobenzofurazan-4-yl)amino]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • (3s,8s,9s,10r,13s,14s,17r)-10,13-dimethyl-17-[(2s)-1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
  • n-(7-nitrobenz-2-oxa-1,3-diazole)-23,24-dinor-5-cholen-22-amine-3beta-ol
  • nbd-dca
CAS Number(s)
  • 78949-95-8
InChIKey DLWLXTLRGQWGPC-XIWKFBMMSA-N
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