(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
PubChem CID: 163047901
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C18H31N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYRJPNHABXLXHV-IKGGRYGDSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -0.947 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.66 |
| Compound Name | (13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.237 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4209768 |
| Inchi | InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1 |
| Smiles | CC[C@@H]([C@@H]1C=CC[C@H]2N1CCCN(CCCCNC(=O)C2)C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients