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ScientificNameLabel
5-hydroxyecdysone
PHCD compound ID : 5657
Chemical Names :
5-hydroxyecdysone
Molecular Formula : C27H44O7
Molecular Weight : 480.308704
More Details :
Names & Synonyms: (2S,3R,5S,9R,10R,13R,14S,17R)-17-[(1S,2R)-2,5-dihydroxy-1,5-dimethyl-hexyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one , (2S,3R,5S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3,6-bis(oxidanyl)heptan-2-yl]-2,3,5,14-tetrakis(oxidanyl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[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@]2([C@]1(C)C[C@H](O)[C@@H](C2)O)O)O)C)CCC(O)(C)C
InChi : InChI=1S/C27H44O7/c1-15(19(28)8-9-23(2,3)32)16-7-11-26(33)18-12-22(31)27(34)14-21(30)20(29)13-25(27,5)17(18)6-10-24(16,26)4/h12,15-17,19-21,28-30,32-34H,6-11,13-14H2,1-5H3/t15-,16+,17-,19+,20-,21+,24+,25+,26+,27+/m0/s1
InChi Key : InChIKey=UMGDTBHEMFZFBZ-NJQDZGJSSA-N
PubChem ID : 101534441
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 7 Ionization potential : 9.719873
Hydrogen bond donor count : 6 Electric dipole moment : 6.864
XLogP : 1.23 VDW volume : 482.380878
Molecular weight : 480.308704 HOMO-LUMO gap : 9.289000
Herb list :
Refrences & Litretures:
  
954.      Journal:'Steroids'      Year:'2011'      Volume:'76'      Page:'1419'      DOI:'10.1016/j.steroids.2011.07.007'      Title:'Ecdysteroids from Polypodium vulgare L'
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