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ScientificNameLabel
Oleandrin
PHCD compound ID : 2634
Chemical Names :
Oleandrin
Molecular Formula : C32H48O9
Molecular Weight : 576.329833
More Details :
Names & Synonyms: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate , acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester , [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate , [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate , acetic acid [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester
Smiles: CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C
InChi : InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
InChi Key : InChIKey=JLPDBLFIVFSOCC-XYXFTTADSA-N
PubChem ID : 11541511
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 10.055947
Hydrogen bond donor count : 2 Electric dipole moment : 5.825
XLogP : 3.681 VDW volume : 559.091879
Molecular weight : 576.329833 HOMO-LUMO gap : 9.943000
Herb list :
Refrences & Litretures:
  
308.      Journal:'J. Chem. Pharm. Res'      Year:'2010'      Volume:'2'      Page:'351'      DOI:''      Title:'A Review on Chemistry and Pharmacological activity of Nerium oleander L'
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