(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
PubChem CID: 145957330
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| Compound Synonyms | CHEMBL4164323 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LVTNTYUMDOSYCN-DDUQKZNUSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.516 |
| Compound Name | (1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.082481400000001 |
| Inchi | InChI=1S/C21H34O6/c1-10-11-6-7-12-16(23)20(11,9-19(12,4)25)8-13(22)21(26)14(10)15(27-5)17(24)18(21,2)3/h11-17,22-26H,1,6-9H2,2-5H3/t11-,12+,13+,14+,15+,16+,17-,19+,20-,21+/m0/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)[C@@H]2CC[C@@H]1[C@H]3O)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