(4Z)-4-Ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
PubChem CID: 12315046
Connections displayed (default: 10).
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| Compound Synonyms | 520-65-0, (4Z)-4-Ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione, NSC-125830, CHEMBL1985054, NSC125830 |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C18H27NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEXVXKIMPBHRQR-WCIBSUBMSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.544 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.001 |
| Compound Name | (4Z)-4-Ethylidene-7,12-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.629673000000001 |
| Inchi | InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4- |
| Smiles | C/C=C\1/CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astrantia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Rosmarinifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Teucrium Scorodonia (Plant) Rel Props:Source_db:cmaup_ingredients