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Wilfornine D

PubChem CID: 44584750

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Compound Synonyms WILFORNINE D, ((1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-15-yl) furan-2-carboxylate, (1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-Pentakis(acetyloxy)-21-((acetyloxy)methyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-15-yl furan-3-carboxylic acid, (1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-Pentakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-15-yl furan-3-carboxylic acid, [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-15-yl] furan-2-carboxylate, CHEMBL503577, 345954-03-2
Prediction Swissadme 0.0
Topological Polar Surface Area 292.0
Hydrogen Bond Donor Count 1.0
Inchi Key YGMBSUJXZFLWPG-UDTLMCMUSA-N
Fcsp3 0.5813953488372093
Rotatable Bond Count 16.0
Heavy Atom Count 65.0
Compound Name Wilfornine D
Prediction Hob Swissadme 0.0
Exact Mass 915.28
Formal Charge 0.0
Monoisotopic Mass 915.28
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 915.8
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 12.0
Iupac Name [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-15-yl] furan-2-carboxylate
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.3498069692307695
Inchi InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(61-24(5)49)30(58-21(2)46)29-32(60-23(4)48)43(42)41(9,54)33(31(59-22(3)47)35(42)62-25(6)50)63-38(53)39(7,64-37(52)28-13-11-17-55-28)15-14-27-26(12-10-16-44-27)36(51)57-18-40(29,8)65-43/h10-13,16-17,29-35,54H,14-15,18-19H2,1-9H3/t29-,30-,31+,32-,33+,34-,35+,39-,40+,41+,42-,43+/m1/s1
Smiles CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CO6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
Xlogp 1.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C43H49NO21

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