(1R,3R,4R,5S,6S,8S,10R,13R,14R)-5-(hydroxymethyl)-5,14-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
PubChem CID: 145974531
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| Compound Synonyms | CHEMBL4175633 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,4R,5S,6S,8S,10R,13R,14R)-5-(hydroxymethyl)-5,14-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VREUEEPCKPHQIX-AZTIEAHQSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.112 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.602 |
| Compound Name | (1R,3R,4R,5S,6S,8S,10R,13R,14R)-5-(hydroxymethyl)-5,14-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3688202000000005 |
| Inchi | InChI=1S/C20H32O5/c1-11-13-5-4-12-7-19(13,9-18(12,3)24)8-16(23)20(25)14(11)6-15(22)17(20,2)10-21/h12-16,21-25H,1,4-10H2,2-3H3/t12-,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H]([C@]([C@]4([C@@H](C3)O)O)(C)CO)O)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