(8S,11R,13S,14S,17R)-17-Hydroxy-13-Methyl-11-(4-{[(7-Nitro-2,1,3-Benzoxadiazol-4-Yl)Amino]Methyl}Phenyl)-17-(1-Propyn-1-Yl)-1,2,6,7,8,11,12,13,14,15,16,17-Dodecahydro-3H-Cyclopenta[A]Phenanthren-3-One

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Properties Simple | Detailed

Formula C34H34N4O5
IUPAC Name (8s,11r,13s,14s,17r)-17-hydroxy-13-methyl-11-[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 578.658 g·mol−1
Heat of Formation 224.6 ± 16.7 kJ·mol−1
Dipole Moment 12.90 ± 1.08 D
Volume 677.13 Å 3
Surface Area 548.64 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy 1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,11r,13s,14s,17r)-17-hydroxy-13-methyl-11-[4-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
  • (8s,11r,13s,14s,17r)-17-hydroxy-13-methyl-11-[4-[[(7-nitrobenzofurazan-4-yl)amino]methyl]phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
  • ru 45196
  • ru-45196
CAS Number(s)
  • 121548-81-0
InChIKey QPQQKBDBSOYBMH-SYSRPTNISA-N
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