HC2

20-HYDROXYCHOLESTEROL

Created:2005-05-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count8
Bond Count78
Aromatic Bond Count0
2D diagram of HC2

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Chemical Component Summary

Name20-HYDROXYCHOLESTEROL
Synonyms(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
Systematic Name (OpenEye OEToolkits)(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
FormulaC27 H46 O2
Molecular Weight402.653
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
SMILESCACTVS3.341CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits1.5.0CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILESCACTVS3.341 CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)CCC[C@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChIInChI1.03 InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyInChI1.03 MCKLJFJEQRYRQT-MGNSQDQZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04704 
Name20-hydroxycholesterol
Groups experimental
Synonyms20-hydroxycholesterol
Categories
  • Cholestanes
  • Cholestenes
  • Fused-Ring Compounds
  • Lipids
  • Membrane Lipids
CAS number516-72-3

Related Resource References

Resource NameReference
Pharos CHEMBL1233249
PubChem 440711
ChEMBL CHEMBL1233249