dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate
PubChem CID: 162977272
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSSNAZSJDGAHLN-RZWRTUBPSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.347 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.283 |
| Compound Name | dimethyl (1R,4S,12R,13S,16R)-7-methoxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6(11),7,9-triene-4,5-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4759748000000013 |
| Inchi | InChI=1S/C24H28N2O6/c1-30-17-7-4-6-14-18(17)26(21(29)32-3)23(20(28)31-2)10-9-22-8-5-11-25-13-15(16(27)12-22)24(14,23)19(22)25/h4,6-7,15,19H,5,8-13H2,1-3H3/t15-,19+,22-,23-,24+/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]3([C@]24[C@@H]5CN6[C@H]4[C@](CCC6)(CC3)CC5=O)C(=O)OC)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients