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Wilforidine

PubChem CID: 16086522

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Compound Synonyms WILFORIDINE, CHEBI:132512, (1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-[(acetyloxy)methyl]-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1,21).0(3,24).0(7,12)]hexacosa-7,9,11-triene-20,22,23,25-tetrayl tetraacetate, [(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-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, 98618-76-9, ((1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-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, (1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-((acetyloxy)methyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0(1,21).0(3,24).0(7,12))hexacosa-7,9,11-triene-20,22,23,25-tetrayl tetraacetate, CHEMBL1950977
Prediction Swissadme 0.0
Topological Polar Surface Area 267.0
Hydrogen Bond Donor Count 3.0
Inchi Key YISOUQSWAUFAAP-YIUQJZNOSA-N
Fcsp3 0.6666666666666666
Rotatable Bond Count 11.0
Heavy Atom Count 55.0
Compound Name Wilforidine
Prediction Hob Swissadme 0.0
Exact Mass 779.264
Formal Charge 0.0
Monoisotopic Mass 779.264
Isotope Atom Count 0.0
Molecular Complexity 1600.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 779.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name [(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-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 12.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.399146272727275
Inchi InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,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@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)OC(=O)C
Xlogp -1.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C36H45NO18

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