(1S,2R,7R,9S,10S)-6'-methoxy-1'-methyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde
PubChem CID: 162831895
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,7R,9S,10S)-6'-methoxy-1'-methyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLJSYXZVRMIUSX-AJMRNRSSSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.826 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.416 |
| Compound Name | (1S,2R,7R,9S,10S)-6'-methoxy-1'-methyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4225864307692313 |
| Inchi | InChI=1S/C20H22N2O4/c1-22-17-5-12(25-2)3-4-15(17)20(19(22)24)7-16-14-10-26-9-11(8-23)13(14)6-18(20)21-16/h3-5,8-9,13-14,16,18,21H,6-7,10H2,1-2H3/t13-,14+,16-,18-,20-/m0/s1 |
| Smiles | CN1C2=C(C=CC(=C2)OC)[C@@]3(C1=O)C[C@H]4[C@@H]5COC=C([C@@H]5C[C@@H]3N4)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients