(1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol
PubChem CID: 11152852
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| Compound Synonyms | CHEMBL4568256 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLSUIHOULNMLCT-UMDSJNQESA-N |
| Fcsp3 | 0.9 |
| Logs | -3.326 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.101 |
| Compound Name | (1S,3R,4R,6R,7R,8S,9R,10R,13S,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,7,9,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6709140000000007 |
| Inchi | InChI=1S/C20H32O6/c1-9-7-19-8-12(21)20(26)14(13(22)16(24)17(20,2)3)18(4,25)11(19)6-5-10(9)15(19)23/h7,10-16,21-26H,5-6,8H2,1-4H3/t10-,11-,12+,13+,14-,15+,16-,18+,19+,20+/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients