(3α,5Beta,7α,12α,23R)-3,7,12,23-Tetrahydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O6
IUPAC Name (2r,4r)-2-hydroxy-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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 -1427.3 ± 16.7 kJ·mol−1
Dipole Moment 4.79 ± 1.08 D
Volume 531.02 Å 3
Surface Area 402.79 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy 0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (23r)-3alpha,7alpha,12alpha,23-tetrahydroxy-5beta-cholan-24-oic acid
  • (2r,4r)-2-hydroxy-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
  • (2r,4r)-2-hydroxy-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
  • 3,7,12,23-tcoa
  • 3,7,12,23-tetrahydroxycholan-24-oic acid
  • 3alpha,7alpha,12alpha,23-tetrahydroxy-5beta-cholan-24-oic acid
  • cholan-24-oic acid, 3,7,12,23-tetrahydroxy-, (3alpha,5beta,7alpha,12alpha,23r)-
  • lmst04010254
CAS Number(s)
  • 6879-45-4
InChIKey UJYLRDMHTJWIQW-SWSYAYITSA-N
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