(3α,5Beta,12α,16α)-3,12,16-Trihydroxycholan-24-Oic Acid

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Formula C24H40O5
IUPAC Name (4r)-4-[(3r,5r,8r,9s,10s,12s,13s,14s,16r,17r)-3,12,16-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 -1270.9 ± 16.7 kJ·mol−1
Dipole Moment 3.95 ± 1.08 D
Volume 515.42 Å 3
Surface Area 389.0 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,12s,13s,14s,16r,17r)-3,12,16-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,5r,8r,9s,10s,12s,13s,14s,16r,17r)-3,12,16-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
  • 3alpha,12alpha,16alpha-trihydroxy-5beta-cholan-24-oic acid
  • lmst04010111
InChIKey ZUZXRORWWYAGIY-PGHAKIONSA-N
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