(2S,3'R,9S,10S,13S)-3',5-dimethyl-13-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3-oxa-1-azatricyclo[8.3.0.02,6]tridec-5-ene-9,5'-oxolane]-2',4-dione
PubChem CID: 102577920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3'R,9S,10S,13S)-3',5-dimethyl-13-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3-oxa-1-azatricyclo[8.3.0.02,6]tridec-5-ene-9,5'-oxolane]-2',4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWFSQWLYDLATHD-RFXBSOHPSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.834 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.192 |
| Compound Name | (2S,3'R,9S,10S,13S)-3',5-dimethyl-13-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[3-oxa-1-azatricyclo[8.3.0.02,6]tridec-5-ene-9,5'-oxolane]-2',4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.656477600000001 |
| Inchi | InChI=1S/C21H27NO6/c1-10-8-15(26-18(10)23)14-4-5-16-21(9-11(2)19(24)28-21)7-6-13-12(3)20(25)27-17(13)22(14)16/h10-11,14-17H,4-9H2,1-3H3/t10-,11+,14-,15-,16-,17-,21-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2[C@@H]4C(=C(C(=O)O4)C)CC[C@]35C[C@H](C(=O)O5)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients