(1R,2R,3S,5S,7R,8R,10S,12R,13S,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
PubChem CID: 101607756
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| Compound Synonyms | Kalmanol, NS00093905 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3S,5S,7R,8R,10S,12R,13S,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNXZEOYIDGRIFH-NGLUFDEMSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.218 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.341 |
| Compound Name | (1R,2R,3S,5S,7R,8R,10S,12R,13S,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8976132000000003 |
| Inchi | InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,24)11-6-5-10-15(11)19(25,9-17(10,3)23)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12-,13-,14+,15+,17+,18+,19-,20-/m0/s1 |
| Smiles | C[C@]1(C[C@]2(C[C@H]([C@]3([C@@H](C[C@@H](C3(C)C)O)[C@]([C@H]4[C@H]2[C@@H]1CC4)(C)O)O)O)O)O |
| 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