(1S,2R,7R,9S,10S)-6'-methoxy-1',5-dimethyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde
PubChem CID: 15287081
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| Topological Polar Surface Area | 67.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,7R,9S,10S)-6'-methoxy-1',5-dimethyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXUGLJBYNXECQK-WSPVJSELSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.142 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.085 |
| Compound Name | (1S,2R,7R,9S,10S)-6'-methoxy-1',5-dimethyl-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 | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.748878644444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-11-14(9-24)13-7-19-21(8-17(22-19)15(13)10-27-11)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1 |
| Smiles | CC1=C([C@@H]2C[C@H]3[C@]4(C[C@@H]([C@@H]2CO1)N3)C5=C(C=C(C=C5)OC)N(C4=O)C)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