7-Methylcholic Acid

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Properties Simple | Detailed

Formula C25H42O5
IUPAC Name (4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 422.598 g·mol−1
Heat of Formation -1293.1 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 537.34 Å 3
Surface Area 400.45 Å 2
HOMO Energy -10.11 ± 0.55 eV
LUMO Energy 1.09 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
InChIKey YSLVYCWXAPPBIQ-YILQRMSXSA-N
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