Grayanotoxane-2,3,5,6,10,14,16-heptol
PubChem CID: 198181
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| Compound Synonyms | DTXSID50958764, grayanotoxane-2,3,5,6,10,14,16-heptol |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C20H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIRQCTPPDJLTNN-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.234 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.8 |
| Compound Name | Grayanotoxane-2,3,5,6,10,14,16-heptol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7889070000000005 |
| Inchi | InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3 |
| Smiles | CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients