(1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol
PubChem CID: 127040859
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| Compound Synonyms | CHEMBL3764818 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WESUPDXGCNJRSA-XBQHQJGBSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.224 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.884 |
| Compound Name | (1R,3R,4R,6R,7S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,14-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2395202000000003 |
| Inchi | InChI=1S/C20H32O5/c1-10-12-6-5-11-7-19(12,9-18(11,4)24)8-13(21)20(25)14(10)15(22)16(23)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,16+,18-,19-,20-/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4[C@@H]([C@@H](C([C@]4([C@@H](C3)O)O)(C)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