(1S,4'R,6S,10R)-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione
PubChem CID: 101211584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4'R,6S,10R)-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C19H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUBCJFLNVLBOBA-DSLXNQLJSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.33 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.384 |
| Compound Name | (1S,4'R,6S,10R)-4'-hydroxy-3',4,5-trimethoxy-7-methylspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4667420000000004 |
| Inchi | InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17-,18-,19+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(CC[C@]24[C@H](C(=CC4=O)OC)O)C(=C(C(=O)C3)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients