(1R,2S,4S,8R,9S)-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-7-carbaldehyde
PubChem CID: 122181683
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| Compound Synonyms | CHEMBL3590534 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,8R,9S)-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-7-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H22N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HICAXUMNKFUXNW-RSXWSOLBSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.459 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.853 |
| Compound Name | (1R,2S,4S,8R,9S)-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodec-6-ene-2,3'-indole]-7-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.663655444444445 |
| Inchi | InChI=1S/C20H22N2O5/c1-25-12-3-4-15-17(5-12)22(26-2)19(24)20(15)7-16-14-10-27-18(20)6-13(14)11(9-23)8-21-16/h3-5,8-9,13-14,16,18,21H,6-7,10H2,1-2H3/t13-,14-,16-,18+,20-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@]3(C[C@H]4[C@H]5CO[C@@H]3C[C@H]5C(=CN4)C=O)C(=O)N2OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all