(1R,10R,12R,13S,20R)-12-methyl-11-oxa-9,17-diazahexacyclo[11.6.1.110,13.01,9.03,8.017,20]henicosa-3,5,7-trien-2-one
PubChem CID: 127030788
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| Compound Synonyms | CHEMBL3780150 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,10R,12R,13S,20R)-12-methyl-11-oxa-9,17-diazahexacyclo[11.6.1.110,13.01,9.03,8.017,20]henicosa-3,5,7-trien-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBEJNWOSZHRWKV-RWULDMNWSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.964 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.817 |
| Compound Name | (1R,10R,12R,13S,20R)-12-methyl-11-oxa-9,17-diazahexacyclo[11.6.1.110,13.01,9.03,8.017,20]henicosa-3,5,7-trien-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.63960487826087 |
| Inchi | InChI=1S/C19H22N2O2/c1-12-18-7-4-9-20-10-8-19(17(18)20)16(22)13-5-2-3-6-14(13)21(19)15(11-18)23-12/h2-3,5-6,12,15,17H,4,7-11H2,1H3/t12-,15-,17-,18-,19+/m1/s1 |
| Smiles | C[C@@H]1[C@]23CCCN4[C@H]2[C@]5(CC4)C(=O)C6=CC=CC=C6N5[C@@H](C3)O1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients