(3S,3'R,8S,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
PubChem CID: 71546094
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3'R,8S,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKKHBZKSDBNCSU-YDAZMWHQSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.034 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.953 |
| Compound Name | (3S,3'R,8S,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 321.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6548126000000005 |
| Inchi | InChI=1S/C17H23NO5/c1-9-7-12(22-15(9)20)11-3-4-13-17(6-5-14(19)18(11)13)8-10(2)16(21)23-17/h9-13H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,17-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2C(=O)CC[C@]34C[C@H](C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients