methyl (1S,4S,12R,13R,16R,19R)-19-hydroxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4-carboxylate
PubChem CID: 163012225
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,4S,12R,13R,16R,19R)-19-hydroxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKJBZHFBVFIQRP-GCWOACIFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.895 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.925 |
| Compound Name | methyl (1S,4S,12R,13R,16R,19R)-19-hydroxy-17-oxo-5,14-diazahexacyclo[12.4.3.01,13.04,12.06,11.012,16]henicosa-6,8,10-triene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7867290444444444 |
| Inchi | InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16-,17+,19-,20-,21+/m1/s1 |
| Smiles | COC(=O)[C@]12CC[C@]34CC(=O)[C@@H]5[C@]1([C@H]3N(C5)CC[C@H]4O)C6=CC=CC=C6N2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients