(1R,6bR,7R,12bR)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione
PubChem CID: 14213480
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| Compound Synonyms | CHEMBL1081368 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | MCWOXLPZYFOWRX-MPTQWLOMSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (1R,6bR,7R,12bR)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6bR,7R,12bR)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.342558861538462 |
| Inchi | InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m1/s1 |
| Smiles | C1[C@H]([C@@H]2C3=C4[C@H]([C@@H](CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H16O6 |
- 1. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients