(3β,7Alpha,12Alpha)-3,7,12-Trihydroxychol-5-En-24-Oic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C24H38O5
IUPAC Name (4r)-4-[(3s,7s,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.556 g·mol−1
Heat of Formation -1168.9 ± 16.7 kJ·mol−1
Dipole Moment 3.47 ± 1.08 D
Volume 511.69 Å 3
Surface Area 390.49 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy 0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,7s,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3s,7s,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3,7,12-tca
  • 3,7,12-trihydroxy-5-cholenoic acid
  • 3beta,7alpha,12alpha-trihydroxy-5-cholenoic acid
  • 3beta,7alpha,12alpha-trihydroxychol-5-en-24-oic acid
  • lmst04010227
CAS Number(s)
  • 108906-88-3
InChIKey NKRVAQNWPRPQDK-SZHOAPCDSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O