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

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Formula C29H35NO3
IUPAC Name (8s,11r,13s,14s,17r)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 445.593 g·mol−1
Heat of Formation -231.4 ± 16.7 kJ·mol−1
Dipole Moment 6.86 ± 1.08 D
Volume 557.63 Å 3
Surface Area 448.59 Å 2
HOMO Energy -8.20 ± 0.55 eV
LUMO Energy 2.69 ± eV
Point Group Symmetry C1
Synonyms
  • (11beta,17beta)-11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxy-1-propynyl)estra-4,9-dien-3-one
  • estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxy-1-propynyl)-, (11beta,17beta)-
  • ru 42698
  • ru-42698
CAS Number(s)
  • 105012-15-5
InChIKey ULLTWLWXPJPTQG-QYQUYBGJSA-N
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