(12S,19R)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraene-9,17-dione
PubChem CID: 154496892
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,19R)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraene-9,17-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXDBJKLQCGAPQX-OALUTQOASA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.91 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.168 |
| Compound Name | (12S,19R)-12-ethyl-19-hydroxy-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(18),2,4,6-tetraene-9,17-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.826855200000001 |
| Inchi | InChI=1S/C19H22N2O3/c1-2-18-9-5-11-21-17(23)12-14(19(18,21)24)13-6-3-4-7-15(13)20-16(22)8-10-18/h3-4,6-7,12,24H,2,5,8-11H2,1H3,(H,20,22)/t18-,19-/m0/s1 |
| Smiles | CC[C@@]12CCCN3[C@@]1(C(=CC3=O)C4=CC=CC=C4NC(=O)CC2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients