(1S,3S,5R,6R,8S)-8-hydroxy-5-methyl-12-azatetracyclo[10.4.0.01,6.03,8]hexadecane-7,16-dione
PubChem CID: 44521934
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,5R,6R,8S)-8-hydroxy-5-methyl-12-azatetracyclo[10.4.0.01,6.03,8]hexadecane-7,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C16H23NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSCKIDSKYVDXBA-ATIUZVCESA-N |
| Fcsp3 | 0.875 |
| Logs | -2.171 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.195 |
| Compound Name | (1S,3S,5R,6R,8S)-8-hydroxy-5-methyl-12-azatetracyclo[10.4.0.01,6.03,8]hexadecane-7,16-dione |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0699567999999995 |
| Inchi | InChI=1S/C16H23NO3/c1-10-8-11-9-15-12(18)4-2-6-17(15)7-3-5-16(11,20)14(19)13(10)15/h10-11,13,20H,2-9H2,1H3/t10-,11+,13+,15-,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C[C@@]34[C@@H]1C(=O)[C@@]2(CCCN3CCCC4=O)O |
| Nring | 6.0 |
| 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