Methyl (1α,3α,5Beta,17α)-1,3-Dihydroxycholan-24-Oate

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Properties Simple | Detailed

Formula C25H42O4
IUPAC Name methyl (4r)-4-[(1s,3s,5r,8s,9s,10s,13r,14s,17s)-1,3-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 -1032.0 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 527.0 Å 3
Surface Area 412.16 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy 4.20 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(1s,3s,5r,8s,9s,10s,13r,14s,17s)-1,3-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-[(1s,3s,5r,8s,9s,10s,13r,14s,17s)-1,3-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
  • 1,3-dhcm
  • 1alpha,3alpha-dihydroxy-5beta-cholan-24-oic acid methyl ester
  • cholan-24-oic acid, 1,3-dihydroxy-, methyl ester, (1alpha,3alpha,5beta)-
  • methyl 1,3-dihydroxycholan-24-oate
CAS Number(s)
  • 90134-61-5
InChIKey OKPBKPSSYICCDG-MSJOIBKGSA-N
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