(1R,5R,8S,9S,10R,11S,14R,18R,19S)-10-hydroxy-5,7-dimethyl-12-methylidene-16-oxa-7-azahexacyclo[9.7.2.01,8.05,18.09,14.014,19]icosane-3,15,17-trione
PubChem CID: 163058839
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,5R,8S,9S,10R,11S,14R,18R,19S)-10-hydroxy-5,7-dimethyl-12-methylidene-16-oxa-7-azahexacyclo[9.7.2.01,8.05,18.09,14.014,19]icosane-3,15,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRVPTPWNYPSGNM-PBNMYXCRSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.811 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.6 |
| Compound Name | (1R,5R,8S,9S,10R,11S,14R,18R,19S)-10-hydroxy-5,7-dimethyl-12-methylidene-16-oxa-7-azahexacyclo[9.7.2.01,8.05,18.09,14.014,19]icosane-3,15,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0735846000000002 |
| Inchi | InChI=1S/C21H25NO5/c1-9-5-20-12-4-11(9)14(24)13(20)16-21(12)7-10(23)6-19(2,8-22(16)3)15(21)17(25)27-18(20)26/h11-16,24H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15+,16-,19-,20+,21+/m0/s1 |
| Smiles | C[C@@]12CC(=O)C[C@]34[C@@H]1C(=O)OC(=O)[C@]56[C@H]3C[C@H]([C@H]([C@@H]5[C@@H]4N(C2)C)O)C(=C)C6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients