Methyl (3β,5Alpha,17Alpha,20S)-3-Hydroxycholan-24-Oate

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Properties Simple | Detailed

Formula C25H42O3
IUPAC Name methyl (4s)-4-[(3s,5s,8r,9s,10s,13r,14s,17s)-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 -870.0 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 520.56 Å 3
Surface Area 408.8 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 4.15 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-[(3s,5s,8r,9s,10s,13r,14s,17s)-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
  • (4s)-4-[(3s,5s,8r,9s,10s,13r,14s,17s)-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-cholanic acid,3-alpha-hydroxy,methyl ester lithocholic acid,methyl ester
  • cholan-24-oic acid, 3-hydroxy-, methyl ester
  • methyl (4s)-4-[(3s,5s,8r,9s,10s,13r,14s,17s)-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-hydroxycholan-24-oate
InChIKey YXZVCZUDUJEPPK-BADAPYLJSA-N
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