[(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate
PubChem CID: 76764019
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H13O9S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUIHVMPMIYIDLY-SSDOTTSWSA-M |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.921 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.113 |
| Compound Name | [(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 393.028 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 393.028 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 393.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5910526888888894 |
| Inchi | InChI=1S/C17H14O9S/c1-7(26-27(23,24)25)2-8-3-10-14(12(19)4-8)17(22)15-11(16(10)21)5-9(18)6-13(15)20/h3-7,18-20H,2H2,1H3,(H,23,24,25)/p-1/t7-/m1/s1 |
| Smiles | C[C@H](CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O)OS(=O)(=O)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients