CID 6123100
PubChem CID: 6123100
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 249.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C24H26N2O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHHFDKNIEVKVKS-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -0.289 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.008 |
| Compound Name | CID 6123100 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.143 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9534787538461567 |
| Inchi | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37) |
| Smiles | C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients