(1α,3Beta,5α,22E)-1,3-Dihydroxyergosta-22,24(28)-Dien-6-One

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Properties Simple | Detailed

Formula C28H44O3
IUPAC Name (1s,3r,5s,8s,9s,10r,13r,14s,17r)-17-[(e,1r)-1,5-dimethyl-4-methylene-hex-2-enyl]-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Molecular Mass 428.647 g·mol−1
Heat of Formation -741.2 ± 16.7 kJ·mol−1
Dipole Moment 4.45 ± 1.08 D
Volume 574.42 Å 3
Surface Area 443.66 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5s,8s,9s,10r,13r,14s,17r)-1,3-dihydroxy-10,13-dimethyl-17-[(e,2r)-6-methyl-5-methylidene-hept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • (1s,3r,5s,8s,9s,10r,13r,14s,17r)-1,3-dihydroxy-10,13-dimethyl-17-[(e,2r)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • (1s,3r,5s,8s,9s,10r,13r,14s,17r)-1,3-dihydroxy-17-[(1r,2e)-4-isopropyl-1-methyl-penta-2,4-dienyl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • (1s,3r,5s,8s,9s,10r,13r,14s,17r)-17-[(e,1r)-1,5-dimethyl-4-methylene-hex-2-enyl]-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
  • (1s,3r,5s,8s,9s,10r,13r,14s,17r)-17-[(e,1r)-1,5-dimethyl-4-methylenehex-2-enyl]-1,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
InChIKey SMIJQQDUOZGITI-ROUJNYGZSA-N
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