(1R,3R,4R,6S,8S,10R,13R,14R)-14-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6-triol
PubChem CID: 155512919
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| Compound Synonyms | CHEMBL4437878 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4R,6S,8S,10R,13R,14R)-14-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFYZHIMRUABDKM-UNCBMYEKSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.857 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.176 |
| Compound Name | (1R,3R,4R,6S,8S,10R,13R,14R)-14-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.112593800000001 |
| Inchi | InChI=1S/C21H34O4/c1-12-14-7-6-13-9-20(14,11-19(13,4)25-5)10-17(23)21(24)15(12)8-16(22)18(21,2)3/h13-17,22-24H,1,6-11H2,2-5H3/t13-,14+,15+,16+,17-,19-,20-,21+/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)C)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients