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Ecdysone
PHCD compound ID : 5621
Chemical Names :
Ecdysone
Molecular Formula : C27H44O6
Molecular Weight : 464.313789
More Details :
Names & Synonyms: (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one , (2S,3R,5R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3,6-bis(oxidanyl)heptan-2-yl]-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Smiles: O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C
InChi : InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
InChi Key : InChIKey=UPEZCKBFRMILAV-JMZLNJERSA-N
PubChem ID : 19212
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.878066
Hydrogen bond donor count : 5 Electric dipole moment : 1.100
XLogP : 1.959 VDW volume : 473.590652
Molecular weight : 464.313789 HOMO-LUMO gap : 9.534000
Herb list :
Refrences & Litretures:
  
948.      Journal:'TetMtedmn'      Year:'1994'      Volume:'50'      Page:'1247'      DOI:'10.1016/S0040-4020(01)85247-9'      Title:'New Ecdysteroids from Polypodium vulgare'
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