(2β,3β,5β,22R)-2,3,14,20-Tetrahydroxy-22,25-Epoxycholest-7-En-6-One

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Properties Simple | Detailed

Formula C27H42O6
IUPAC Name (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r)-1-[(2r)-5,5-dimethyltetrahydrofuran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Molecular Mass 462.619 g·mol−1
Heat of Formation -1320.4 ± 16.7 kJ·mol−1
Dipole Moment 8.69 ± 1.08 D
Volume 570.82 Å 3
Surface Area 424.14 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy 3.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r)-1-[(2r)-5,5-dimethyl-2-tetrahydrofuranyl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
  • (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r)-1-[(2r)-5,5-dimethyloxolan-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
  • (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r)-1-[(2r)-5,5-dimethyloxolan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
  • (2s,3r,5r,9r,10r,13r,14s,17s)-17-[(1r)-1-[(2r)-5,5-dimethyltetrahydrofuran-2-yl]-1-hydroxy-ethyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
InChIKey JWXMXJQGIRXWDG-YPVLXUMRSA-N
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