(3α,5Beta,7α,22S)-3,7,22-Trihydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C24H40O5
IUPAC Name (3s,4s)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-pentanoic acid
Molecular Mass 408.571 g·mol−1
Heat of Formation -1257.7 ± 16.7 kJ·mol−1
Dipole Moment 3.35 ± 1.08 D
Volume 513.19 Å 3
Surface Area 393.15 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy 0.55 ± eV
Point Group Symmetry C1
Synonyms
  • (22s)-3alpha,7alpha,22-trihydroxy-5beta-cholan-24-oic acid
  • (3s,4s)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-pentanoic acid
  • (3s,4s)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-valeric acid
  • (3s,4s)-4-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-3-hydroxypentanoic acid
  • lmst04010101
InChIKey IPSHXEXQGICLQN-KLRYQPFDSA-N
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