3A,7A,12A,19-Tetrahydroxy-5B-Cholanoic Acid

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Properties Simple | Detailed

Formula C24H40O6
IUPAC Name (4r)-4-[(3r,5s,7r,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10-(hydroxymethyl)-13-methyl-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 424.571 g·mol−1
Heat of Formation -1420.3 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 525.55 Å 3
Surface Area 395.16 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7r,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-10-(hydroxymethyl)-13-methyl-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,7r,8r,9s,10r,12s,13r,14s,17r)-3,7,12-trihydroxy-13-methyl-10-methylol-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]valeric acid
  • 3alpha,7alpha,12alpha,19-tetrahydroxy-5beta-cholan-24-oic acid
  • lmst04010126
InChIKey RFSKRKUKTCLIAV-OWXKUJNZSA-N
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