(1R,4R,5S,6R,10S,16R)-6-hydroxy-4,5,6-trimethyl-2-oxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione
PubChem CID: 162834730
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,5S,6R,10S,16R)-6-hydroxy-4,5,6-trimethyl-2-oxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H27NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJTOWSFQNUSLGJ-YKYDQZLLSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -1.99 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.558 |
| Compound Name | (1R,4R,5S,6R,10S,16R)-6-hydroxy-4,5,6-trimethyl-2-oxa-13-azatricyclo[8.5.1.013,16]hexadecane-3,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7410668000000005 |
| Inchi | InChI=1S/C17H27NO4/c1-10-11(2)17(3,21)14(19)5-4-12-6-8-18-9-7-13(15(12)18)22-16(10)20/h10-13,15,21H,4-9H2,1-3H3/t10-,11+,12+,13-,15-,17-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@](C(=O)CC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients