Wilfornine C
PubChem CID: 44584749
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| Compound Synonyms | WILFORNINE C, ((1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-15-benzoyloxy-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-25-yl) benzoate, (1S,3R,15R,18R,19R,20R,21R,22R,23R,24R,25S,26S)-19,20,22,23-Tetrakis(acetyloxy)-21-((acetyloxy)methyl)-15-(benzoyloxy)-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-25-yl benzoic acid, (1S,3R,15R,18R,19R,20R,21R,22R,23R,24R,25S,26S)-19,20,22,23-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-15-(benzoyloxy)-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-25-yl benzoic acid, [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-15-benzoyloxy-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-25-yl] benzoate, CHEMBL509162, 345954-02-1 |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-15-benzoyloxy-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-25-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C50H53NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTRGNKRBOZTZCU-PYMTWWKESA-N |
| Fcsp3 | 0.48 |
| Logs | -3.704 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.474 |
| Compound Name | Wilfornine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 987.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 987.316 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 987.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2170638338028175 |
| Inchi | InChI=1S/C50H53NO20/c1-26(52)62-25-49-40(66-29(4)55)36(64-27(2)53)35-38(68-42(57)31-16-11-9-12-17-31)50(49)48(8,61)39(37(65-28(3)54)41(49)67-30(5)56)69-45(60)46(6,70-43(58)32-18-13-10-14-19-32)22-21-34-33(20-15-23-51-34)44(59)63-24-47(35,7)71-50/h9-20,23,35-41,61H,21-22,24-25H2,1-8H3/t35-,36-,37+,38-,39+,40-,41+,46-,47+,48+,49-,50+/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=CC=C6)(C)O)OC(=O)C7=CC=CC=C7)OC(=O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients