1-[(4R,12S,13S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
PubChem CID: 11152372
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(4R,12S,13S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QSDMAJZSSDNJPO-YCXZHMEASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.534 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.627 |
| Compound Name | 1-[(4R,12S,13S,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.596060030769231 |
| Inchi | InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14-,17-,18-,19-,20?,21+/m0/s1 |
| Smiles | CC(=O)N1[C@H]2[C@@H]3[C@H]4C[C@H]5[C@@]2(CCN5CC4=CCOC3O)C6=CC=CC=C61 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients