20α,21-Dihydroxycholesterol

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Properties Simple | Detailed

Formula C27H46O3
IUPAC Name (2s)-2-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-1,2-diol
Molecular Mass 418.652 g·mol−1
Heat of Formation -869.4 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 558.43 Å 3
Surface Area 439.9 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 1.24 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methyl-heptane-1,2-diol
  • (2s)-2-[(3s,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-1,2-diol
  • (3beta)-cholest-5-ene-3,20,21-triol
  • 20,21-dihydroxycholesterol
CAS Number(s)
  • 26273-31-4
InChIKey XSWNHJBXPSAEBX-MGNSQDQZSA-N
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