(3α,5Beta,6α)-3,6-Dihydroxy-6-Methylcholan-24-Oic Acid

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Formula C25H42O4
IUPAC Name (4r)-4-[(3r,5r,6r,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Mass 406.599 g·mol−1
Heat of Formation -1091.7 ± 16.7 kJ·mol−1
Dipole Moment 2.26 ± 1.08 D
Volume 533.03 Å 3
Surface Area 407.42 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy 1.00 ± eV
Point Group Symmetry C1
Synonyms
  • (4r)-4-[(3r,5r,6r,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • (4r)-4-[(3r,5r,6r,8s,9s,10r,13r,14s,17r)-3,6-dihydroxy-6,10,13-trimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid
InChIKey WAUIOEWDALWOPQ-QLCVSZFKSA-N
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