[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 145949876
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| Compound Synonyms | CHEMBL4172212 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNPCEQAFFFCRCJ-PYTXENDMSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.472 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.904 |
| Compound Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.576510800000001 |
| Inchi | InChI=1S/C23H36O7/c1-11-13-7-8-14-18(25)22(13,10-21(14,5)27)9-15(30-12(2)24)23(28)16(11)17(29-6)19(26)20(23,3)4/h13-19,25-28H,1,7-10H2,2-6H3/t13-,14+,15+,16+,17+,18+,19-,21+,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H]([C@@H]4OC)O)(C)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