(4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione
PubChem CID: 162932597
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLTQYLCHVIIOGK-ZQDNWLTESA-N |
| Fcsp3 | 0.44 |
| Logs | -2.66 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.45 |
| Compound Name | (4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,7,8-trihydroxy-3-methyl-5,12b-dihydro-4H-benzo[a]anthracene-1,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4081874242424255 |
| Inchi | InChI=1S/C25H26O8/c1-10-5-15(26)21-14-6-12-3-4-13(18-7-16(27)22(29)11(2)33-18)23(30)19(12)24(31)20(14)17(28)9-25(21,32)8-10/h3-6,11,16,18,21-22,27,29-32H,7-9H2,1-2H3/t11-,16-,18-,21-,22-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C4=C(C=C3C=C2)[C@@H]5C(=O)C=C(C[C@]5(CC4=O)O)C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients