(4'S,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
PubChem CID: 5316409
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 763.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4'S,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C18H22ClNO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBALNGLYQFMKPR-NXFHFBBRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (4'S,11S)-11-chloro-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 383.114 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 383.114 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4925336000000007 |
| Inchi | InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16?,17?,18?/m0/s1 |
| Smiles | COC1=CC(=O)C2([C@@H]1O)[C@H](CC34C2(CCN3)CC(=O)C(=C4OC)OC)Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients