(1R,3R,4S,6R,7S,8R,10S,13R,14S,16R)-5,5,8,10,14-pentamethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,13,16-hexol
PubChem CID: 44583962
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| Compound Synonyms | CHEMBL518213 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3R,4S,6R,7S,8R,10S,13R,14S,16R)-5,5,8,10,14-pentamethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,13,16-hexol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHLWKUMQYBFARS-XQCGIQRLSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.819 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.004 |
| Compound Name | (1R,3R,4S,6R,7S,8R,10S,13R,14S,16R)-5,5,8,10,14-pentamethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,13,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5756488 |
| Inchi | InChI=1S/C22H36O6/c1-11-9-20-10-13(23)22(28)17(3,4)14(24)15(25)19(22,6)12(2)18(20,5)7-8-21(11,27)16(20)26/h11,13-16,23-28H,2,7-10H2,1,3-6H3/t11-,13+,14-,15+,16+,18-,19+,20-,21+,22-/m0/s1 |
| Smiles | C[C@H]1C[C@@]23C[C@H]([C@]4([C@@]([C@@H]([C@@H](C4(C)C)O)O)(C(=C)[C@@]2(CC[C@@]1([C@@H]3O)O)C)C)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