(3α,5Beta,12α)-12-Hydroxy-3-(Sulfooxy)Cholan-24-Oic Acid

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Formula C24H40O7S
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-12-hydroxy-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 472.635 g·mol−1
Heat of Formation -1594.9 ± 16.7 kJ·mol−1
Dipole Moment 5.89 ± 1.08 D
Volume 566.3 Å 3
Surface Area 437.86 Å 2
HOMO Energy -10.21 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,12s,13r,14s,17r)-12-hydroxy-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,12s,13r,14s,17r)-12-hydroxy-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-sulfodeoxycholic acid
  • 3alpha-sulfooxy-12alpha-hydroxy-5beta-cholan-24-oic acid
CAS Number(s)
  • 67030-48-2
  • 69525-78-6
InChIKey ARGCPGOJOKCMSW-LLQZFEROSA-N
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