(1R,7R,10R,11S,15S,18R,23S)-11-methyl-5-oxa-13-azahexacyclo[11.9.1.01,7.07,15.010,23.018,22]tricos-21-en-4-one
PubChem CID: 101727336
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,7R,10R,11S,15S,18R,23S)-11-methyl-5-oxa-13-azahexacyclo[11.9.1.01,7.07,15.010,23.018,22]tricos-21-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H31NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AEJYSVZYGHPRNK-YTKBBHSFSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.873 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.757 |
| Compound Name | (1R,7R,10R,11S,15S,18R,23S)-11-methyl-5-oxa-13-azahexacyclo[11.9.1.01,7.07,15.010,23.018,22]tricos-21-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 341.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.174869000000001 |
| Inchi | InChI=1S/C22H31NO2/c1-14-11-23-12-16-6-5-15-3-2-4-18(15)22-10-8-19(24)25-13-21(16,22)9-7-17(14)20(22)23/h4,14-17,20H,2-3,5-13H2,1H3/t14-,15-,16-,17-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CC[C@H]4CCC=C4[C@@]56[C@@H]2[C@@H]1CC[C@@]35COC(=O)CC6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients