methyl (4R)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate
PubChem CID: 90475926
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (4R)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTMGBGDYUQYCOW-CYBMUJFWSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.99 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.474 |
| Compound Name | methyl (4R)-2-ethyl-4,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydrotetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2463436 |
| Inchi | InChI=1S/C22H18O8/c1-3-8-6-13(25)15-9(14(8)22(29)30-2)7-10-16(20(15)27)21(28)18-12(24)5-4-11(23)17(18)19(10)26/h4-5,7,13,23-25,27H,3,6H2,1-2H3/t13-/m1/s1 |
| Smiles | CCC1=C(C2=CC3=C(C(=C2[C@@H](C1)O)O)C(=O)C4=C(C=CC(=C4C3=O)O)O)C(=O)OC |
| Nring | 4.0 |
| 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