methyl (1S,2R,4S)-2,4,5,7,10-pentahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
PubChem CID: 162890549
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,2R,4S)-2,4,5,7,10-pentahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBSRQGXAWDQXFX-AMTBQWDPSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.803 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.786 |
| Compound Name | methyl (1S,2R,4S)-2,4,5,7,10-pentahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9149692000000007 |
| Inchi | InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16+,21+/m0/s1 |
| Smiles | C[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O |
| 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