1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one
PubChem CID: 11664410
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C33H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVDXDIYPYKVHGV-QYVRTBTHSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -4.371 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.377 |
| Compound Name | 1-[(1S,3R)-2-(3,4-dimethoxyphenyl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.242 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.942085381818183 |
| Inchi | InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3/t27?,28?,29-,30+ |
| Smiles | COC1=C(C=C(C=C1)C2[C@H](C([C@H]2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients