Wilforidine
PubChem CID: 16086522
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | WILFORIDINE, CHEBI:132512, (1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-[(acetyloxy)methyl]-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0(1,21).0(3,24).0(7,12)]hexacosa-7,9,11-triene-20,22,23,25-tetrayl tetraacetate, [(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-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-21-yl]methyl acetate, 98618-76-9, ((1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-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-21-yl)methyl acetate, (1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-21-((acetyloxy)methyl)-15,19,26-trihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0(1,21).0(3,24).0(7,12))hexacosa-7,9,11-triene-20,22,23,25-tetrayl tetraacetate, CHEMBL1950977 |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-15,19,26-trihydroxy-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-21-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C36H45NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YISOUQSWAUFAAP-YIUQJZNOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Wilforidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 779.264 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 779.264 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 779.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.399146272727275 |
| Inchi | InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,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@H]([C@H]2OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)O)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