(E)-2-[(5S,7R,9S)-14-hydroxy-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-7-yl]but-2-enal
PubChem CID: 44584101
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL462935 |
|---|---|
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-2-[(5S,7R,9S)-14-hydroxy-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-7-yl]but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQIJOWWBWNZTPC-RIOSTHDPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.509 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.726 |
| Compound Name | (E)-2-[(5S,7R,9S)-14-hydroxy-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-7-yl]but-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5951438461538463 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-13(12-24)14-9-19-21-16(7-8-22(19)2)17-11-15(25)5-6-18(17)23(21)20(10-14)26-3/h4-6,11-12,14,19-20,25H,7-10H2,1-3H3/b13-4-/t14-,19+,20+/m1/s1 |
| Smiles | C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C)C4=C(N3[C@H](C1)OC)C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients