(1S,2S,10R,11R,13S,15S)-11-hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one
PubChem CID: 139041690
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,10R,11R,13S,15S)-11-hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C16H23NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPDOPCUKMWJVOJ-QTQYWKMLSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.152 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.743 |
| Compound Name | (1S,2S,10R,11R,13S,15S)-11-hydroxy-17-oxa-6-azapentacyclo[13.2.1.01,6.02,10.02,13]octadecan-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 277.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4920568 |
| Inchi | InChI=1S/C16H23NO3/c18-13-8-11-7-10-9-16(20-14(10)19)15(11)4-2-6-17(16)5-1-3-12(13)15/h10-13,18H,1-9H2/t10-,11-,12-,13+,15-,16-/m0/s1 |
| Smiles | C1C[C@H]2[C@@H](C[C@H]3[C@@]24CCCN(C1)[C@]45C[C@H](C3)C(=O)O5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients