Methyl 5.β.-Lithocholate

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Properties Simple | Detailed

Formula C25H42O3
IUPAC Name methyl (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular Mass 390.599 g·mol−1
Heat of Formation -872.3 ± 16.7 kJ·mol−1
Dipole Moment 2.01 ± 1.08 D
Volume 520.5 Å 3
Surface Area 407.01 Å 2
HOMO Energy -10.01 ± 0.55 eV
LUMO Energy 1.19 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-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 methyl ester
  • (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-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 methyl ester
  • 5.beta.-cholan-24-oic acid, 3.alpha.-hydroxy-, methyl ester
  • 5beta-cholan-24-oic acid, 3alpha-hydroxy-, methyl ester (8ci)
  • cholan-24-oic acid, 3-hydroxy-, methyl ester, (3.alpha.,5.beta.)-
  • cholan-24-oic acid, 3-hydroxy-, methyl ester, (3alpha,5beta)- (9ci)
  • lithocholic acid, methyl ester
  • methyl (4r)-4-[(3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate
  • methyl 3.alpha.-hydroxy-5.beta.-cholan-24-oate
  • methyl 3.alpha.-hydroxy-5.beta.-cholanoate
  • methyl 3alpha-hydroxy-5beta-cholan-24-oate
  • methyl lithocholate
CAS Number(s)
  • 1249-75-8
InChIKey YXZVCZUDUJEPPK-ULCLHEGSSA-N
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