(3α,5Beta,6α,7Beta,12α)-3,6,7,12-Tetrahydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O6
IUPAC Name (4r)-4-[(3r,5r,6r,7r,8r,9s,10r,12s,13r,14s,17r)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 424.571 g·mol−1
Heat of Formation -1432.2 ± 16.7 kJ·mol−1
Dipole Moment 3.54 ± 1.08 D
Volume 528.65 Å 3
Surface Area 402.72 Å 2
HOMO Energy -10.21 ± 0.55 eV
LUMO Energy 0.94 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6r,7r,8r,9s,10r,12s,13r,14s,17r)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,6r,7r,8r,9s,10r,12s,13r,14s,17r)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3alpha,6alpha,7beta,12alpha-tetrahydroxy-5beta-cholan-24-oic acid
InChIKey COCMFMBNEAMQMA-FOKRCTQASA-N
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