Skip Navigation Links
ScientificNameLabel
20-deoxyshidasterone
PHCD compound ID : 5658
Chemical Names :
20-deoxyshidasterone
Molecular Formula : C27H42O5
Molecular Weight : 446.303224
More Details :
Names & Synonyms: (2S,3R,5R,9R,10R,13R,14S,17R)-17-[1-(5,5-dimethyltetrahydrofuran-2-yl)ethyl]-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-[1-(5,5-dimethyl-2-oxolanyl)ethyl]-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-[1-(5,5-dimethyloxolan-2-yl)ethyl]-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-[1-(5,5-dimethyloxolan-2-yl)ethyl]-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-[1-(5,5-dimethyloxolan-2-yl)ethyl]-10,13-dimethyl-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Smiles: O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CC[C@@H]1[C@@H]([C@@H]1CCC(O1)(C)C)C)C
InChi : InChI=1S/C27H42O5/c1-15(23-8-9-24(2,3)32-23)16-7-11-27(31)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-31H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,21+,22-,23-,25+,26+,27+/m0/s1
InChi Key : InChIKey=XGNGGFFPHLDOLR-BJODFVCUSA-N
PubChem ID : 101534442
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 5 Ionization potential : 9.687362
Hydrogen bond donor count : 3 Electric dipole moment : 5.626
XLogP : 2.977 VDW volume : 452.443966
Molecular weight : 446.303224 HOMO-LUMO gap : 9.593000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us