(1R,2S,3R,4S,4aR,9aS,10S)-1,2,3,4,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
PubChem CID: 162872069
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3R,4S,4aR,9aS,10S)-1,2,3,4,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C16H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYVKBAUSAOYEHR-HBICXTKESA-N |
| Fcsp3 | 0.5625 |
| Logs | -5.592 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.96 |
| Compound Name | (1R,2S,3R,4S,4aR,9aS,10S)-1,2,3,4,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 340.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1240336 |
| Inchi | InChI=1S/C16H20O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(24-2)4-7(8)17/h3-4,9-11,13-15,17-18,20-23H,1-2H3/t9-,10-,11-,13-,14+,15+,16-/m1/s1 |
| Smiles | C[C@]1([C@H]([C@@H]2[C@@H]([C@H]([C@@H]1O)O)C(=O)C3=C([C@H]2O)C=C(C=C3O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Modesta (Plant) Rel Props:Source_db:cmaup_ingredients