(1α,5α,17Beta)-17-Hydroxy-1,17-Dimethylandrostan-3-One

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Properties Simple | Detailed

Formula C21H34O2
IUPAC Name (1s,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-1,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-one
Molecular Mass 318.493 g·mol−1
Heat of Formation -626.0 ± 16.7 kJ·mol−1
Dipole Moment 2.16 ± 1.08 D
Volume 421.04 Å 3
Surface Area 322.56 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy 1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-1,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-3-one
  • 1alpha,17alpha-dimethyl-5-androstan-17-ol-3-one
  • 5-androstan-17-ol-3-one, 1alpha,17alpha-dimethyl-
  • demalon
CAS Number(s)
  • 2881-21-2
InChIKey XGTSZQUZTZMJGX-DQVGDZKQSA-N
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