1-[(1R,3S)-2-(3,4-dimethoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one
PubChem CID: 163051425
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1R,3S)-2-(3,4-dimethoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C32H32N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIXNFSOJXQSBJT-FZDFQQAASA-N |
| Fcsp3 | 0.375 |
| Logs | -4.466 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.467 |
| Compound Name | 1-[(1R,3S)-2-(3,4-dimethoxyphenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.211 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.897412227906979 |
| Inchi | InChI=1S/C32H32N2O9/c1-39-20-11-10-18(14-21(20)40-2)26-28(31(37)33-12-6-4-8-24(33)35)27(29(26)32(38)34-13-7-5-9-25(34)36)19-15-22(41-3)30-23(16-19)42-17-43-30/h4-5,8-11,14-16,26-29H,6-7,12-13,17H2,1-3H3/t26?,27?,28-,29+ |
| Smiles | COC1=C(C=C(C=C1)C2[C@H](C([C@H]2C(=O)N3CCC=CC3=O)C4=CC5=C(C(=C4)OC)OCO5)C(=O)N6CCC=CC6=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients