(3α,5Beta)-3-Hydroxychol-6-En-24-Oic Acid

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Properties Simple | Detailed

Formula C24H38O3
IUPAC Name (4r)-4-[(3r,5s,8s,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 374.557 g·mol−1
Heat of Formation -794.5 ± 16.7 kJ·mol−1
Dipole Moment 0.97 ± 1.08 D
Volume 492.34 Å 3
Surface Area 380.91 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy 0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,8s,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,8s,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3-hydroxy-6-cholen-24-oic acid
  • 3alpha-hydroxy-5beta-chol-6-en-24-oic acid
  • delta(6)-lithocholenic acid
CAS Number(s)
  • 3664-87-7
InChIKey AZFLHSKQKSZOET-HVATVPOCSA-N
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