7A,12A-Dihydroxy-3-Oxo-5B-Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O5
IUPAC Name (4r)-4-[(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]pentanoic acid
Molecular Mass 406.556 g·mol−1
Heat of Formation -1205.0 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 511.02 Å 3
Surface Area 390.02 Å 2
HOMO Energy -10.12 ± 0.55 eV
LUMO Energy 0.78 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(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]pentanoic acid
  • (4r)-4-[(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]valeric acid
  • 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid
  • lmst04010190
InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-N
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