1-Hydroxy-6-(5-hydroxy-4-methoxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-8-methoxy-3-methylanthracene-9,10-dione
PubChem CID: 53309223
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-6-(5-hydroxy-4-methoxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-8-methoxy-3-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C32H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVUHXNVQSAMKTQ-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -9.003 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.823 |
| Compound Name | 1-Hydroxy-6-(5-hydroxy-4-methoxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-8-methoxy-3-methylanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.46068853170732 |
| Inchi | InChI=1S/C32H22O9/c1-13-5-17-25(21(33)7-13)31(37)27-19(29(17)35)9-15(11-23(27)39-3)41-16-10-20-28(24(12-16)40-4)32(38)26-18(30(20)36)6-14(2)8-22(26)34/h5-12,33-34H,1-4H3 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)OC4=CC5=C(C(=C4)OC)C(=O)C6=C(C5=O)C=C(C=C6O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scilla Socialis (Plant) Rel Props:Source_db:cmaup_ingredients