(4Z,11S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
PubChem CID: 5320634
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BTHCJHQOYFUIMG-WMFOEYEOSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (4Z,11S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4Z,11S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.1478792 |
| Inchi | InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11?,13-,14?,15?,18?/m1/s1 |
| Smiles | C/C=C\1/CC(C(C(=O)OC[C@H]2CCN3C2C(CC3)OC1=O)(C)O)C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C18H27NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients