(5β,7Alpha,8Xi,12Alpha,25R)-7,12-Dihydroxy-3-Oxocholestan-26-Al

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Properties Simple | Detailed

Formula C27H44O4
IUPAC Name (2r,6r)-6-[(5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanal
Molecular Mass 432.636 g·mol−1
Heat of Formation -1012.2 ± 16.7 kJ·mol−1
Dipole Moment 6.83 ± 1.08 D
Volume 567.04 Å 3
Surface Area 433.11 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy 0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,6r)-6-[(5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanal
  • (2r,6r)-6-[(5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanal
  • (2r,6r)-6-[(5r,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthaldehyde
InChIKey WDNCFNNWKSWQLA-QGLFLVSTSA-N
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