1,4,5-Trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione
PubChem CID: 13940830
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| Compound Synonyms | CHEMBL3104733 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5-trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRUMLFPFVRGJGH-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -4.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.363 |
| Compound Name | 1,4,5-Trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.807566815384618 |
| Inchi | InChI=1S/C30H20O9/c1-11-8-16-22(18(32)9-11)29(38)21-14(4-3-5-17(21)31)30(16,39)15-7-6-13-20(27(15)36)28(37)23-19(33)10-12(2)25(34)24(23)26(13)35/h3-10,31-34,36,39H,1-2H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4=C(C5=C(C=C4)C(=O)C6=C(C(=CC(=C6C5=O)O)C)O)O)O)C=CC=C3O |
| 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