(1S,4R,5R,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
PubChem CID: 162919662
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,5R,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C16H23NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSUFRPOAICRSTC-FJHONVIPSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.246 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.992 |
| Compound Name | (1S,4R,5R,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 309.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8903444 |
| Inchi | InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12+,13-,16-/m1/s1 |
| Smiles | C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)[C@@H]([C@]1(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Confertiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients