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

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Properties Simple | Detailed

Formula C24H38O4
IUPAC Name (4r)-4-[(3s,8r,9s,10r,12s,13r,14s,17r)-3,12-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 -999.5 ± 16.7 kJ·mol−1
Dipole Moment 2.55 ± 1.08 D
Volume 502.04 Å 3
Surface Area 391.07 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 1.03 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,8r,9s,10r,12s,13r,14s,17r)-3,12-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,8r,9s,10r,12s,13r,14s,17r)-3,12-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
  • 3,12-dhcoa
  • 3,12-dihydroxy-5-cholenoic acid
  • 3-beta,12-alpha-dihydroxy-5-cholen-24-oic acid
  • 3beta,12alpha-dihydroxychol-5-en-24-oic acid
  • 3beta,12alpha-dihydroxychol-5-enoic acid
  • lmst04010219
CAS Number(s)
  • 63266-92-2
InChIKey BSNCZSKCISVTHY-DNMQWNDWSA-N
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