[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16S)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 101059080
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16S)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKSCFTKFQYQCKX-FJSTUVBVSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.207 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.367 |
| Compound Name | [(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16S)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.282936400000001 |
| Inchi | InChI=1S/C22H36O8/c1-10(23)30-17-11-6-7-12-20(5,28)15-14(25)16(26)18(2,3)22(15,29)13(24)8-21(12,17)9-19(11,4)27/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14-,15+,16+,17+,19-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)[C@H]([C@@H](C4(C)C)O)O)O)O)C[C@@]2(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients