(1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID: 23305122
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C18H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDIMIWQPUHURPV-BELKLQSOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.687 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.162 |
| Compound Name | (1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 367.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.070767600000001 |
| Inchi | InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15?,18-,19?/m1/s1 |
| Smiles | C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Paucicazyculatus (Plant) Rel Props:Source_db:cmaup_ingredients