Temporary LOTUS id | LTS0119083 |
Name | [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11z,13s)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
Canonical SMILES | C=C1C(=O)O[C@@H]2/C=C(\CO[C@@H]3O[C@H](COC(=O)Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)CC/C=C3/C[C@H](O[C@@H]3OC)[C@@H]12 |
2D SMILES | C=C1C(=O)OC2C=C(COC3OC(COC(=O)Cc4ccc(O)cc4)C(O)C(O)C3O)CCC=C3CC(OC3OC)C12 |
IUPAC name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11Z,13S)-13-methoxy-3-methylidene-4-oxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
InChI | InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5-/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1 |
InChIKey | ZWPBLILWVHAYBJ-OFLDCNQXSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1CC2=CCCC=CC3OCCC3C1C2.c1ccccc1 |