Methyl (3α,5Beta,7Beta,12α)-3,7,12-Trihydroxycholan-24-Oate

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Properties Simple | Detailed

Formula C25H42O5
IUPAC Name methyl (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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 422.598 g·mol−1
Heat of Formation -1233.7 ± 16.7 kJ·mol−1
Dipole Moment 3.97 ± 1.08 D
Volume 540.68 Å 3
Surface Area 402.42 Å 2
HOMO Energy -10.03 ± 0.55 eV
LUMO Energy 1.20 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
  • methyl (4r)-4-[(3r,5s,7s,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-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
InChIKey DLYVTEULDNMQAR-GVFWELEYSA-N
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