(1R,2S,7S,9R,10S)-2-hydroxy-1',5-dimethyl-2'-oxospiro[4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene-10,3'-indole]-6-carbaldehyde
PubChem CID: 101730880
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,7S,9R,10S)-2-hydroxy-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 | -0.1 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZMCRBONSRHEMV-CIJNOWTPSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.436 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.144 |
| Compound Name | (1R,2S,7S,9R,10S)-2-hydroxy-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 | 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 | -2.079086430769231 |
| Inchi | InChI=1S/C20H22N2O4/c1-11-12(9-23)14-7-16-19(8-17(21-16)20(14,25)10-26-11)13-5-3-4-6-15(13)22(2)18(19)24/h3-6,9,14,16-17,21,25H,7-8,10H2,1-2H3/t14-,16+,17+,19-,20-/m0/s1 |
| Smiles | CC1=C([C@@H]2C[C@@H]3[C@]4(C[C@H]([C@@]2(CO1)O)N3)C5=CC=CC=C5N(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