(1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol
PubChem CID: 155543504
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| Compound Synonyms | CHEMBL4549670 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPXSAGTVGJPWQJ-IZVMADOGSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.987 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.498 |
| Compound Name | (1S,4S,6S,8R,10R,13R,14R)-14-(hydroxymethyl)-5,5-dimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-4,6,14-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6413264000000005 |
| Inchi | InChI=1S/C20H32O4/c1-12-14-5-4-13-9-18(14,10-19(13,23)11-21)6-7-20(24)15(12)8-16(22)17(20,2)3/h13-16,21-24H,1,4-11H2,2-3H3/t13-,14+,15-,16+,18+,19+,20+/m1/s1 |
| Smiles | CC1([C@H](C[C@H]2[C@]1(CC[C@@]34C[C@@H](CC[C@H]3C2=C)[C@](C4)(CO)O)O)O)C |
| 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