(3α,5Beta,6α,7α,8Xi)-6-Ethyl-3,7-Dihydroxycholan-24-Oic Acid

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Properties Simple | Detailed

Formula C26H44O4
IUPAC Name (4r)-4-[(3r,5s,6r,7r,8s,9s,10s,13r,14s,17r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 420.625 g·mol−1
Heat of Formation -1105.3 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 550.14 Å 3
Surface Area 419.5 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy 1.05 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,6r,7r,8s,9s,10s,13r,14s,17r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5s,6r,7r,8s,9s,10s,13r,14s,17r)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 6-ecdca
  • 6-ethyl-cdca
  • 6-ethyl-chenodeoxycholic acid
  • 6-ethyl-iso-ursodeoxycholic acid
  • 6-ethylchenodeoxycholic acid
  • 6alpha-ethyl-chenodeoxycholic acid
  • chc
  • iu6
CAS Number(s)
  • 459789-99-2
InChIKey ZXERDUOLZKYMJM-ZWECCWDJSA-N
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