(4S,9β,22R,24R)-18,25-Dihydroxy-9,10,14-Trimethyl-1-Oxo-4,9-Cyclo-9,10-Secocholest-5-Ene-22,24-Diyl Diacetate

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Properties Simple | Detailed

Formula C34H42O7
IUPAC Name [(2s,3r,5r)-5-acetyloxy-6-hydroxy-2-[(8r,9r,10s,13s,14s,17r)-13-(hydroxymethyl)-4,4,9,14-tetramethyl-3-oxo-1,2,7,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] acetate
Molecular Mass 562.693 g·mol−1
Heat of Formation -1597.4 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 722.42 Å 3
Surface Area 522.94 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 4.05 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,3r)-3-acetoxy-4-hydroxy-1-[(1s)-1-[(8r,9r,10s,13s,14s,17r)-13-(hydroxymethyl)-4,4,9,14-tetramethyl-3-oxo-1,2,7,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] acetate
  • [(2s,3r,5r)-5-acetyloxy-6-hydroxy-2-[(8r,9r,10s,13s,14s,17r)-13-(hydroxymethyl)-4,4,9,14-tetramethyl-3-oxo-1,2,7,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-heptan-3-yl] ethanoate
  • acetic acid [(1r,3r)-3-acetoxy-4-hydroxy-1-[(1s)-1-[(8r,9r,10s,13s,14s,17r)-13-(hydroxymethyl)-4,4,9,14-tetramethyl-3-oxo-1,2,7,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methylpentyl] ester
  • acetic acid [(1r,3r)-3-acetoxy-4-hydroxy-1-[(1s)-1-[(8r,9r,10s,13s,14s,17r)-3-keto-4,4,9,14-tetramethyl-13-methylol-1,2,7,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] ester
InChIKey VNEQIRWUIXRANF-NUXCKAEHSA-N
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