Wilfornine A
PubChem CID: 44584747
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| Compound Synonyms | WILFORNINE A, 345954-00-9, WILFORNINEA, CHEMBL502989, VNA95400, FS-7522, [(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] benzoate |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| 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)-19,20,22,23,25-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] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C45H51NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJDNHPICMWQYIV-VTPOCOLISA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.021 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.205 |
| Compound Name | Wilfornine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 925.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 925.3 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 925.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.799363454545454 |
| Inchi | InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,20-21H2,1-9H3/t31-,32-,33+,34-,35+,36-,37+,41-,42+,43+,44-,45+/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)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients