(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
PubChem CID: 162871101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 64.599 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H31N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMALJVLSPODBKM-PMPSAXMXSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -0.871 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.508 |
| Compound Name | (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 309.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.242 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3511147999999995 |
| Inchi | InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,8,14-16,18,21H,2-4,6-7,9-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1 |
| Smiles | CC[C@@H]([C@@H]1C=CC[C@H]2N1CCCNCCCCNC(=O)C2)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