Skip Navigation Links
ScientificNameLabel
Estrone
PHCD compound ID : 4454
Chemical Names :
Estrone
Molecular Formula : C18H22O2
Molecular Weight : 270.16198
More Details :
Names & Synonyms: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one , (8R,9S,13S,14S)-13-methyl-3-oxidanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Smiles: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChi : InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChi Key : InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PubChem ID : 5870
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 8.896419
Hydrogen bond donor count : 1 Electric dipole moment : 3.954
XLogP : 2.865 VDW volume : 266.592966
Molecular weight : 270.16198 HOMO-LUMO gap : 9.002000
Herb list :
Refrences & Litretures:
  
658.      Journal:'Journal of Ethnopharmacology'      Year:'2007'      Volume:'109'      Page:'177'      DOI:'10.1016/j.jep.2006.09.006'      Title:'Punica granatum (pomegranate) and its potential for prevention and treatment of in?ammation and cancer'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us