methyl 4-[(1S,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate
PubChem CID: 162901293
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| Topological Polar Surface Area | 68.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl 4-[(1S,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYWQLULMTJAHKZ-WMGWYHAVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.86 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.455 |
| Compound Name | methyl 4-[(1S,9R,10S,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1886584307692316 |
| Inchi | InChI=1S/C21H28N2O3/c1-13-8-14-10-18-17(21(11-13)16(14)4-3-7-23-21)9-15(12-22-18)19(24)5-6-20(25)26-2/h9,12-14,16,23H,3-8,10-11H2,1-2H3/t13-,14+,16-,21-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2CC3=C(C=C(C=N3)C(=O)CCC(=O)OC)[C@]4(C1)[C@H]2CCCN4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients