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

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Properties Simple | Detailed

Formula C24H38O4
IUPAC Name (4r)-4-[(3s,7s,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-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 390.556 g·mol−1
Heat of Formation -986.7 ± 16.7 kJ·mol−1
Dipole Moment 4.64 ± 1.08 D
Volume 500.37 Å 3
Surface Area 389.49 Å 2
HOMO Energy -9.70 ± 0.55 eV
LUMO Energy 0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,7s,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-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,8s,9s,10r,13r,14s,17r)-3,7-dihydroxy-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-dihydroxychol-5-en-24-oic acid
  • 3,7-dihydroxychol-5-enoic acid
  • 3beta,7alpha-dihydroxychol-5-en-24-oic acid
  • 3beta,7alpha-dihydroxychol-5-enoic acid
  • chol-5-en-24-oic acid, 3,7-dihydroxy-, (3beta,7alpha)-
  • lmst04010217
CAS Number(s)
  • 19246-13-0
InChIKey PXHCARRJGFGPAC-YCBRVCGJSA-N
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