Methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate
PubChem CID: 14864186
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLRSKUOAFPNFLC-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.486 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.758 |
| Compound Name | Methyl 2-[4,5,8-trihydroxy-9,10-dioxo-3-(3-oxopentyl)anthracen-2-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.171242800000002 |
| Inchi | InChI=1S/C22H20O8/c1-3-11(23)4-5-12-10(9-16(26)30-2)8-13-17(20(12)27)22(29)19-15(25)7-6-14(24)18(19)21(13)28/h6-8,24-25,27H,3-5,9H2,1-2H3 |
| Smiles | CCC(=O)CCC1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C=CC(=C3C2=O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients