Wilfornine E
PubChem CID: 44584751
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| Compound Synonyms | WILFORNINE E, ((1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-Tetrakis(acetyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-21-yl)methyl acetic acid, ((1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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, [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-Tetrakis(acetyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-21-yl]methyl acetic acid, [(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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, CHEMBL450102, 345954-04-3 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C36H43NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUYMUDYPTJUYIB-UNUMPZNKSA-N |
| Fcsp3 | 0.6388888888888888 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Wilfornine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 777.248 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 777.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 777.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4811470727272753 |
| Inchi | InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)12-11-22-21(10-9-13-37-22)30(44)49-14-33(23,7)55-36/h9-10,13,23,25-29,46-47H,11-12,14-15H2,1-8H3/t23-,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(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CC[C@@](C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients