(3α,5Beta,7α,12α,25R)-3,7,12-Trihydroxycholestan-26-Oic Acid

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Formula C27H46O5
IUPAC Name (2r,6r)-2-methyl-6-[(3r,5s,7r,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]heptanoic acid
Molecular Mass 450.651 g·mol−1
Heat of Formation -1325.3 ± 16.7 kJ·mol−1
Dipole Moment 5.09 ± 1.08 D
Volume 584.87 Å 3
Surface Area 439.1 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy 1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,6r)-2-methyl-6-[(3r,5s,7r,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]enanthic acid
  • (2r,6r)-2-methyl-6-[(3r,5s,7r,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]heptanoic acid
InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-N
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