(3β,22R)-3,14,17,20-Tetrahydroxy-22,26-Epoxyergosta-5,24-Diene-1,26-Dione

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Properties Simple | Detailed

Formula C28H40O7
IUPAC Name (2r)-2-[(1s)-1-hydroxy-1-[(3r,8r,9s,10r,13s,14r,17r)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Molecular Mass 488.613 g·mol−1
Heat of Formation -1428.6 ± 16.7 kJ·mol−1
Dipole Moment 2.54 ± 1.08 D
Volume 581.98 Å 3
Surface Area 441.49 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (6r)-6-[(1s)-1-hydroxy-1-[(3r,8r,9s,10r,13s,14r,17r)-3,14,17-trihydroxy-1-keto-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one
  • (6r)-6-[(1s)-1-hydroxy-1-[(3r,8r,9s,10r,13s,14r,17r)-3,14,17-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one
  • 3-hdh-withanolide f
  • 3-hydroxy-2,3-dihydrowithanolide f
  • 3beta-hydroxy-2,3-dihydrowithanolide f
CAS Number(s)
  • 87168-24-9
InChIKey BQRGHHNBIPOTTJ-DVKLICRISA-N
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