(1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one
PubChem CID: 21604595
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| Compound Synonyms | CHEMBL3338248 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUWMPKQYUSKQSY-TUAIKIEXSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.564 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.464 |
| Compound Name | (1S,2R,7R,9S,10R)-6-acetyl-1'-methylspiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5537234000000004 |
| Inchi | InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20+/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@@]4(C[C@@H]2N3)C5=CC=CC=C5N(C4=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients