7-Ethyl-6-hydroxy-4-methyl-16-(4-methyl-5-oxooxolan-2-yl)-2-oxa-13-azatetracyclo[11.2.1.05,15.08,14]hexadec-8(14)-en-3-one
PubChem CID: 5320342
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-ethyl-6-hydroxy-4-methyl-16-(4-methyl-5-oxooxolan-2-yl)-2-oxa-13-azatetracyclo[11.2.1.05,15.08,14]hexadec-8(14)-en-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IMBLSLXWSTZJFX-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 7-Ethyl-6-hydroxy-4-methyl-16-(4-methyl-5-oxooxolan-2-yl)-2-oxa-13-azatetracyclo[11.2.1.05,15.08,14]hexadec-8(14)-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5781504000000006 |
| Inchi | InChI=1S/C22H31NO5/c1-4-12-13-7-5-6-8-23-17(13)16-15(19(12)24)11(3)22(26)28-20(16)18(23)14-9-10(2)21(25)27-14/h10-12,14-16,18-20,24H,4-9H2,1-3H3 |
| Smiles | CCC1C(C2C(C(=O)OC3C2C4=C1CCCCN4C3C5CC(C(=O)O5)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients