(1R,3R,4R,6R,7R,8R,10S,13S,16R)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,16-pentol
PubChem CID: 127025011
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| Compound Synonyms | CHEMBL3763459 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,4R,6R,7R,8R,10S,13S,16R)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,16-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXAALGPVIWCCKC-AWNLOHMBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.278 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.305 |
| Compound Name | (1R,3R,4R,6R,7R,8R,10S,13S,16R)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,16-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9939210000000003 |
| Inchi | InChI=1S/C20H30O5/c1-9-7-19-8-13(21)20(25)14(15(22)17(24)18(20,3)4)10(2)12(19)6-5-11(9)16(19)23/h11-17,21-25H,1-2,5-8H2,3-4H3/t11-,12-,13+,14+,15+,16+,17-,19+,20+/m0/s1 |
| Smiles | CC1([C@H]([C@@H]([C@@H]2[C@@]1([C@@H](C[C@@]34CC(=C)[C@@H]([C@H]3O)CC[C@H]4C2=C)O)O)O)O)C |
| 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