CID 6442619
PubChem CID: 6442619
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| Compound Synonyms | Seneciphylline N-oxide, 38710-26-8, (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, Seneciophylline N-Oxide, Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy-, 4-oxide, CHEBI:136427, MFCD20260632, Seneciphylline N-oxide , HPLC Grade, AKOS032948620, 1ST14178, FS161631, NS00066997, (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione 4 oxide, (15E)-12-hydroxy-13,19-didehydrosenecionan-11,16-dione N-oxide, (3E,6R,14aR,14bR)-3-ethylidene-6-hydroxy-6-methyl-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione |
|---|---|
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4E,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COHUFMBRBUPZPA-HPHFTHPTSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.384 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.792 |
| Compound Name | CID 6442619 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0943746 |
| Inchi | InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 |
| Smiles | C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients