3A,4B,7A-Trihydroxy-5B-Cholanoic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(3r,4r,5s,7r,8s,9s,10r,13r,14s,17r)-3,4,7-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 408.571 g·mol−1
Heat of Formation -1245.3 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 518.11 Å 3
Surface Area 395.58 Å 2
HOMO Energy -10.08 ± 0.55 eV
LUMO Energy 1.00 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,4r,5s,7r,8s,9s,10r,13r,14s,17r)-3,4,7-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
  • (4r)-4-[(3r,4r,5s,7r,8s,9s,10r,13r,14s,17r)-3,4,7-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
  • 3,4,7-tcoa
  • 3,4,7-trihydroxycholanoic acid
  • 3alpha,4beta,7alpha-trihydroxy-5beta-cholan-24-oic acid
  • 3alpha,4beta,7alpha-trihydroxy-5beta-cholanoic acid
CAS Number(s)
  • 117590-81-5
InChIKey AIHWGPJJINPTRP-GYNBETSRSA-N
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