1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
PubChem CID: 71719510
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| Compound Synonyms | CHEMBL2337115 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C36H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBINQRYXHNHCBT-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.787 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.977 |
| Compound Name | 1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.242 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.179744140425535 |
| Inchi | InChI=1S/C36H36N2O9/c1-46-29-19-23-17-26(35(44)37-15-13-20-3-8-24(39)9-4-20)32(36(45)38-16-14-21-5-10-25(40)11-6-21)30(31(23)34(47-2)33(29)43)22-7-12-27(41)28(42)18-22/h3-12,17-19,30,32,39-43H,13-16H2,1-2H3,(H,37,44)(H,38,45) |
| Smiles | COC1=C(C(=C2C(C(C(=CC2=C1)C(=O)NCCC3=CC=C(C=C3)O)C(=O)NCCC4=CC=C(C=C4)O)C5=CC(=C(C=C5)O)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all