(1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-4,8,16-trione
PubChem CID: 162842138
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-4,8,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H25NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDZYQQIPDOLYGT-GVUUNMLASA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.764 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.346 |
| Compound Name | (1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-4,8,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0521652000000006 |
| Inchi | InChI=1S/C22H25NO3/c1-12-19-18(25)11-17-15-5-4-13-10-14(24)6-8-21(13,2)16(15)7-9-22(17,19)20(26)23(12)3/h6,8,10-12,15-16,19H,4-5,7,9H2,1-3H3/t12-,15+,16-,19-,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C(=O)C=C3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C(=O)N1C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients