(1R,4R,5S,8S,9R,10R,11S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-8,11,13,15-tetrol
PubChem CID: 145971392
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| Compound Synonyms | CHEMBL4216321 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4R,5S,8S,9R,10R,11S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-8,11,13,15-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OEKSTNFKECEMKO-PDFYVQMWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.167 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.085 |
| Compound Name | (1R,4R,5S,8S,9R,10R,11S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-8,11,13,15-tetrol |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.1168202000000003 |
| Inchi | InChI=1S/C20H32O5/c1-11-16(24)19-7-4-13-17(2,10-21)6-5-14(23)18(13,3)15(19)12(22)8-20(11,25)9-19/h12-16,21-25H,1,4-10H2,2-3H3/t12-,13+,14-,15-,16+,17+,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]([C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)[C@H]4O)O)O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients