(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-methoxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
PubChem CID: 145955640
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| Compound Synonyms | CHEMBL4165831 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-methoxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXHOZEKUJJFVRR-VQIWAHJZSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.247 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.156 |
| Compound Name | (1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-7-methoxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1500744000000007 |
| Inchi | InChI=1S/C21H36O7/c1-17(2)16(24)13(28-5)14-19(4,26)11-7-6-10-15(23)20(11,9-18(10,3)25)8-12(22)21(14,17)27/h10-16,22-27H,6-9H2,1-5H3/t10-,11+,12-,13-,14+,15-,16+,18-,19-,20+,21-/m1/s1 |
| Smiles | C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)OC)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)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