(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Butanoic Acid

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Properties Simple | Detailed

Formula C23H38O3
IUPAC Name (3r)-3-[(3s,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butanoic acid
Molecular Mass 362.546 g·mol−1
Heat of Formation -882.4 ± 16.7 kJ·mol−1
Dipole Moment 0.82 ± 1.08 D
Volume 480.53 Å 3
Surface Area 372.35 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy 0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[(3s,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butanoic acid
  • (3r)-3-[(3s,5s,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]butyric acid
  • 24-norcholan-23-oic acid, 3-hydroxy-, (3beta,5alpha)-
  • 24-norlithocholic acid
CAS Number(s)
  • 15238-52-5
InChIKey BIGINLZPDKMEPQ-ZZAVNFEKSA-N
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