2-(4,6-Dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione
PubChem CID: 76321113
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| Compound Synonyms | CHEMBL3104735 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4,6-dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRRZSYXEHVZHQQ-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -5.445 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.451 |
| Compound Name | 2-(4,6-Dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.066957621052633 |
| Inchi | InChI=1S/C30H18O8/c1-11-6-14(31)10-18-22(11)27(35)17-8-13(9-20(33)24(17)28(18)36)21-12(2)7-16-25(29(21)37)30(38)23-15(26(16)34)4-3-5-19(23)32/h3-10,31-33,37H,1-2H3 |
| Smiles | CC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=CC(=C3)C4=C(C5=C(C=C4C)C(=O)C6=C(C5=O)C(=CC=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients