2,6,16-Kauranetriol
PubChem CID: 91668401
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| Compound Synonyms | 2,6,16-Kauranetriol, 41530-90-9, 2beta,6beta,16alpha-Trihydroxy-ent-kaurane, CHEMBL4096398, AKOS032962287 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,4R,7R,9S,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGTDZPRNONHJLG-KKPDNXTPSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.266 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.794 |
| Compound Name | 2,6,16-Kauranetriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7735318 |
| Inchi | InChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14-,15+,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC([C@H]1[C@@H](C[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients