(3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
PubChem CID: 162841339
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KISAMKSOYMKSQF-VOLJYCQOSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -2.369 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.184 |
| Compound Name | (3S,3'R,4'R,9S,9aS)-3-[(2S,4S)-2,4-dimethyl-5-oxooxolan-2-yl]-4'-hydroxy-3'-methylspiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.181396200000001 |
| Inchi | InChI=1S/C19H29NO5/c1-11-10-18(3,24-16(11)22)13-6-7-14-19(8-4-5-9-20(13)14)15(21)12(2)17(23)25-19/h11-15,21H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,18-,19-/m0/s1 |
| Smiles | C[C@H]1C[C@@](OC1=O)(C)[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 Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients