(1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one
PubChem CID: 163098102
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H33NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJJHXRHHLDKWHD-JNWFCKCLSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.363 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.243 |
| Compound Name | (1S,2R,3S,3'S,4S,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 391.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.390699200000001 |
| Inchi | InChI=1S/C22H33NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h12-19H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19+,22-/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2[C@@H]3CC[C@H](N3CCC[C@H]2O[C@]14C[C@@H](C(=O)O4)C)[C@@H]5C[C@@H](C(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients