Tuberospironine
PubChem CID: 11537361
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| Compound Synonyms | Tuberospironine, (3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one, (3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(1,2,3,5,6,7,8,9a-octahydropyrrolo(1,2-a)azepine-9,5'-oxolane)-2'-one, 885056-81-5 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWDIPKSFCOQITE-PDKNDOMISA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.334 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.188 |
| Compound Name | Tuberospironine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9747792000000004 |
| Inchi | InChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,18-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@]34[C@@H]([C@H](C(=O)O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients