[(1S,3R,4R,6S,8S,10R,13R,14R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 6325918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,10R,13R,14R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLACQPZPBZLUQK-OWWITBGWSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.232 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.775 |
| Compound Name | [(1S,3R,4R,6S,8S,10R,13R,14R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2888720000000005 |
| Inchi | InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19?,21-,22?,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H](C2OC(=O)C)CC[C@H]3C([C@H]4[C@]1(C([C@H](C4)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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients