methyl 2-[3-[(2S,4S,5R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetate
PubChem CID: 162894665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 204.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[3-[(2S,4S,5R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C25H24N4O6S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHXNVIOSWGLRCZ-FMNCTDSISA-N |
| Fcsp3 | 0.24 |
| Logs | -5.245 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.582 |
| Compound Name | methyl 2-[3-[(2S,4S,5R)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)-1,3-dithian-2-yl]-1H-indol-2-yl]-2-hydroxyiminoacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.114 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.7191626000000015 |
| Inchi | InChI=1S/C25H24N4O6S2/c1-34-17-11-13(7-8-16(17)30)25(24-26-9-10-27-24)18(31)12-36-23(37-25)19-14-5-3-4-6-15(14)28-20(19)21(29-33)22(32)35-2/h3-11,18,23,28,30-31,33H,12H2,1-2H3,(H,26,27)/t18-,23+,25-/m1/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)OC)O)C5=NC=CN5)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients