20E

(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one


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Chemical Component Summary

Name(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
Synonyms2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one
Identifiers(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-heptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
FormulaC27 H44 O7
Molecular Weight480.634
TypeNON-POLYMER
Isomeric SMILESC[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChIInChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
InChIKeyNKDFYOWSKOHCCO-YPVLXUMRSA-N

Chemical Details

Formal Charge0
Atom Count78
Chiral Atom Count10
Bond Count81
Aromatic Bond Count0

Drug Info: DrugBank

DrugBank IDDB16935 
Name20-Hydroxyecdysone
Groups investigational
Synonyms
  • Isoinokosterone
  • Commisterone
  • 20-Hydroxyecdysone
  • Crustecdysone
  • Crustecdyson
Categories
  • Cholestanes
  • Cholestenes
  • Cholestenones
  • Ecdysteroids
  • Fused-Ring Compounds
CAS number5289-74-7

Related Resource References

Resource NameReference
PubChem 5459840
ChEMBL CHEMBL224128
ChEBI CHEBI:16587
COD 2103318, 2103319, 2103320