(3α,5Beta)-3-(Sulfooxy)Cholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O6S
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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 456.636 g·mol−1
Heat of Formation -1412.5 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 554.07 Å 3
Surface Area 434.15 Å 2
HOMO Energy -10.18 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfooxy-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,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-3-sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3-hydroxy-cholan-24-oic acid, 3-sulfate (3-.alpha., 5-.beta.)
  • 3alpha-sulfooxy-5beta-cholan-24-oic acid
  • 64936-81-8 (sodium salt)
  • lithocholic acid 3-alpha-sulfate
  • lithocholic acid sulfate
CAS Number(s)
  • 34669-57-3
InChIKey AXDXVEYHEODSPN-HVATVPOCSA-N
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