(3α,5Beta,7Beta)-3-[(2-Acetamido-2-Deoxy-Beta-D-Glucopyranosyl)Oxy]-7-Hydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C32H53NO9
IUPAC Name (4r)-4-[(3r,5r,7s,8r,9s,10s,13r,14s,17r)-3-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-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 595.765 g·mol−1
Heat of Formation -1992.7 ± 16.7 kJ·mol−1
Dipole Moment 8.03 ± 1.08 D
Volume 741.42 Å 3
Surface Area 573.97 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy 4.04 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,13r,14s,17r)-3-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-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,7s,8r,9s,10s,13r,14s,17r)-3-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-7-hydroxy-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,7s,8r,9s,10s,13r,14s,17r)-3-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-7-hydroxy-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
  • (4r)-4-[(3r,5r,7s,8r,9s,10s,13r,14s,17r)-3-[[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-7-hydroxy-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
  • cholan-24-oic acid, 3-((2-(acetylamino)-2-deoxy-beta-d-glucopyranosyl)oxy)-7-hydroxy-, (3alpha,5beta,7beta)-
  • glcnac-udca
  • udca-naga
  • ursodeoxycholic acid n-acetylglucosaminide
CAS Number(s)
  • 122908-04-7
InChIKey JKXNUFCMIRPBML-ISPNGHFPSA-N
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