Methyl (3β,5Alpha,7β)-3,7-Dihydroxycholan-24-Oate

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Properties Simple | Detailed

Formula C25H42O4
IUPAC Name methyl (4r)-4-[(3s,5r,7s,8r,9s,10s,13r,14s,17r)-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]pentanoate
Molecular Mass 406.599 g·mol−1
Heat of Formation -1053.5 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 529.84 Å 3
Surface Area 415.35 Å 2
HOMO Energy -9.94 ± 0.55 eV
LUMO Energy 1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3s,5r,7s,8r,9s,10s,13r,14s,17r)-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 methyl ester
  • (4r)-4-[(3s,5r,7s,8r,9s,10s,13r,14s,17r)-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 methyl ester
  • cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3beta,5alpha,7beta)-
  • methyl (4r)-4-[(3s,5r,7s,8r,9s,10s,13r,14s,17r)-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]pentanoate
  • methyl 3,7-dihydroxycholanate
  • methyl 3-beta,7-beta-dihydroxy-5-alpha-cholanate
CAS Number(s)
  • 51446-77-6
InChIKey GRQROVWZGGDYSW-OYXAOJMWSA-N
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