Details of agrimoniin
| IUPAC | [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Canonical Smiles | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Inchi | BZAFROBDXRJYTQ-JVEQELPQSA-N |
| PubChem ID | 16129621 |
| Smiles | O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(Oc2c(C(=O)OC3OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC34)cc(O)c(O)c2O)c1 |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DC%28OC1OC2COC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C2OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC12%29c1cc%28O%29c%28O%29c%28Oc2c%28C%28%3DO%29OC3OC4COC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC4C4OC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC34%29cc%28O%29c%28O%29c2O%29c1/file?format=sdf&get3d=True -- O%3DC%28OC1OC2COC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC2C2OC%28%3DO%29c3cc%28O%29c%28O%29c%28O%29c3-c3c%28cc%28O%29c%28O%29c3O%29C%28%3DO%29OC12%29c1cc%28O%29c%28O%29c%28Oc2c%28C%28%3DO%29OC3OC4COC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC4C4OC%28%3DO%29c5cc%28O%29c%28O%29c%28O%29c5-c5c%28cc%28O%29c%28O%29c5O%29C%28%3DO%29OC34%29cc%28O%29c%28O%29c2O%29c1 could not be loaded.
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