(3β,5Alpha)-24-(Dimethylamino)-3-Hydroxychol-8(14)-En-15-One

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Properties Simple | Detailed

Formula C26H43NO2
IUPAC Name (3s,5s,9r,10s,13r,17r)-17-[(1r)-4-(dimethylamino)-1-methyl-butyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
Molecular Mass 401.625 g·mol−1
Heat of Formation -590.5 ± 16.7 kJ·mol−1
Dipole Moment 3.95 ± 1.08 D
Volume 542.06 Å 3
Surface Area 420.79 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,9r,10s,13r,17r)-17-[(1r)-4-dimethylamino-1-methyl-butyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
  • (3s,5s,9r,10s,13r,17r)-17-[(1r)-4-dimethylamino-1-methylbutyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
  • (3s,5s,9r,10s,13r,17r)-17-[(2r)-5-dimethylaminopentan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
  • 3-hdceo
  • 3-hydroxy-24-dimethylaminochol-8(14)-en-15-one
  • chol-8(14)-en-15-one, 24-(dimethylamino)-3-hydroxy-, (3beta,5alpha)-
CAS Number(s)
  • 136320-61-1
InChIKey RLFSWAJQOKQDTD-XVTIOWNMSA-N
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