1B,3A,12A-Trihydroxy-5B-Cholanoic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (4r)-4-[(1r,3s,5r,8s,9s,10s,12s,13r,14s,17r)-1,3,12-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 408.571 g·mol−1
Heat of Formation -1254.5 ± 16.7 kJ·mol−1
Dipole Moment 0.78 ± 1.08 D
Volume 516.82 Å 3
Surface Area 390.51 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(1r,3s,5r,8s,9s,10s,12s,13r,14s,17r)-1,3,12-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
  • (4r)-4-[(1r,3s,5r,8s,9s,10s,12s,13r,14s,17r)-1,3,12-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
  • 1beta,3alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid
  • lmst04010063
InChIKey DAKYVYUAVGJDRK-FPUZENINSA-N
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