(4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID: 5319437
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C21H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPANNHCWWLPIRF-KGVSQERTSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.843 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.569 |
| Compound Name | (4Z)-4-ethylidene-8-[4-hydroxy-2-(methoxymethyl)phenyl]-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.178 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6968600307692316 |
| Inchi | InChI=1S/C21H25NO4/c1-3-12-9-22-18-8-21(20(22)24,19-7-15(12)16(18)11-26-19)17-5-4-14(23)6-13(17)10-25-2/h3-6,15-16,18-19,23H,7-11H2,1-2H3/b12-3+ |
| Smiles | C/C=C/1\CN2C3CC(C2=O)(C4CC1C3CO4)C5=C(C=C(C=C5)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients