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Wilfornine E

PubChem CID: 44584751

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Compound Synonyms WILFORNINE E, ((1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-Tetrakis(acetyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-21-yl)methyl acetic acid, ((1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.01,21.03,24.07,12)hexacosa-7(12),8,10-trien-21-yl)methyl acetate, [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-Tetrakis(acetyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-21-yl]methyl acetic acid, [(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate, CHEMBL450102, 345954-04-3
Prediction Swissadme 0.0
Topological Polar Surface Area 264.0
Hydrogen Bond Donor Count 2.0
Inchi Key FUYMUDYPTJUYIB-UNUMPZNKSA-N
Fcsp3 0.6388888888888888
Rotatable Bond Count 11.0
Heavy Atom Count 55.0
Compound Name Wilfornine E
Prediction Hob Swissadme 0.0
Exact Mass 777.248
Formal Charge 0.0
Monoisotopic Mass 777.248
Isotope Atom Count 0.0
Molecular Complexity 1650.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 777.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name [(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.4811470727272753
Inchi InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)12-11-22-21(10-9-13-37-22)30(44)49-14-33(23,7)55-36/h9-10,13,23,25-29,46-47H,11-12,14-15H2,1-8H3/t23-,25+,26-,27-,28+,29+,32-,33+,34+,35-,36+/m1/s1
Smiles CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
Xlogp -0.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H43NO18

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