(9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1362935 | |
| PubChem: | 16218404 | |
| IUPAC: | (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid | |
| Standard InChI: | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1 | |
| Standard InChI Key: | IPQVTOJGNYVQEO-GTCVFCFLSA-N | |
| SMILES: | OC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
| ||
| AlogP: | -1.1 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 12 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 8 | |
| Molecular Weight: | 862.2 | |
| Topological polar surface area: | 348 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 42 | |