2-[3-[(2R,4R,5S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetic acid
PubChem CID: 162949046
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[3-[(2R,4R,5S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H22N4O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPLFXCMZWBNPBW-YJGRUCBDSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -3.793 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.726 |
| Compound Name | 2-[3-[(2R,4R,5S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.098 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.507706311111112 |
| Inchi | InChI=1S/C24H22N4O6S2/c1-34-16-10-12(6-7-15(16)29)24(23-25-8-9-26-23)17(30)11-35-22(36-24)18-13-4-2-3-5-14(13)27-19(18)20(28-33)21(31)32/h2-10,17,22,27,29-30,33H,11H2,1H3,(H,25,26)(H,31,32)/t17-,22+,24-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@]2([C@H](CS[C@H](S2)C3=C(NC4=CC=CC=C43)C(=NO)C(=O)O)O)C5=NC=CN5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Spigelia Anthelmia (Plant) Rel Props:Source_db:cmaup_ingredients