(5α,7Beta)-7-Hydroxy-4,4,14-Trimethyl-3,11,15-Trioxochol-8-En-24-Oic Acid

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Formula C27H38O6
IUPAC Name (4r)-4-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 458.587 g·mol−1
Heat of Formation -1253.1 ± 16.7 kJ·mol−1
Dipole Moment 4.40 ± 1.08 D
Volume 561.94 Å 3
Surface Area 416.68 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]valeric acid
  • (4r)-4-[(5r,7s,10s,13r,14r,17r)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKey INIPQDKLXQHEAJ-NCQSLMINSA-N
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