(3β,22E)-3-Hydroxycholesta-5,8,22-Trien-7-One

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Properties Simple | Detailed

Formula C27H40O2
IUPAC Name (3s,10s,13r,14r,17r)-17-[(e,1r)-1,5-dimethylhex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Molecular Mass 396.605 g·mol−1
Heat of Formation -472.4 ± 16.7 kJ·mol−1
Dipole Moment 5.59 ± 1.08 D
Volume 533.41 Å 3
Surface Area 424.74 Å 2
HOMO Energy -9.45 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,10s,13r,14r,17r)-17-[(e,1r)-1,5-dimethylhex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
  • (3s,10s,13r,14r,17r)-3-hydroxy-10,13-dimethyl-17-[(e,2r)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
  • 3-hcto
  • 3-hydroxycholesta-5,8,22-trien-7-one
CAS Number(s)
  • 121714-74-7
InChIKey AYNFEPVYJBGXLS-ODMVIQNVSA-N
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