4-[(4S,5R,6S)-5-hydroxy-6-[(2R,3R)-2-hydroxy-3-methyl-4-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione
PubChem CID: 11782380
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | ULQATHQJWVNXEJ-LXGAMWPLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | 4-[(4S,5R,6S)-5-hydroxy-6-[(2R,3R)-2-hydroxy-3-methyl-4-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.132 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 327.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(4S,5R,6S)-5-hydroxy-6-[(2R,3R)-2-hydroxy-3-methyl-4-methylideneoxolan-2-yl]-1,3-dioxan-4-yl]piperidine-2,6-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.7420646000000003 |
| Inchi | InChI=1S/C15H21NO7/c1-7-5-23-15(20,8(7)2)14-12(19)13(21-6-22-14)9-3-10(17)16-11(18)4-9/h8-9,12-14,19-20H,1,3-6H2,2H3,(H,16,17,18)/t8-,12-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1C(=C)CO[C@]1([C@@H]2[C@@H]([C@@H](OCO2)C3CC(=O)NC(=O)C3)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H21NO7 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Elephantiasis (Plant) Rel Props:Source_db:cmaup_ingredients