Wilfornine G
PubChem CID: 57395888
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| Compound Synonyms | Wilfornine G, ((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-22-yl) pyridine-3-carboxylate, [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate, CHEMBL1950973, 345954-06-5 |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C42H48N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULZVPBFZDGWQRA-AIKJRYIHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Wilfornine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.29 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 868.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 868.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.101246206451613 |
| Inchi | InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-11-10-13-43-15-26)29-32(57-23(5)47)42(41,40(33,9)53)62-39(29,8)17-55-38(52)28-16-44-14-12-27(19)28/h10-16,19-20,29-35,53H,17-18H2,1-9H3/t19?,20?,29-,30-,31+,32-,33+,34-,35+,39+,40+,41-,42+/m1/s1 |
| Smiles | CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C6=CN=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients