Rhodojaponin VII
PubChem CID: 101316852
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| Compound Synonyms | Rhodojaponin VII, CHEMBL4171644, NS00093923 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,7,9,14-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C24H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZGFOLQVPYVJCB-CJHYVOLASA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.276 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.388 |
| Compound Name | Rhodojaponin VII |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3926658000000014 |
| Inchi | InChI=1S/C24H38O9/c1-11(25)32-15-9-23-10-21(5,29)13(19(23)33-12(2)26)7-8-14(23)22(6,30)17-16(27)18(28)20(3,4)24(15,17)31/h13-19,27-31H,7-10H2,1-6H3/t13-,14+,15-,16-,17+,18+,19-,21-,22-,23+,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients