1-[(1R,3S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one
PubChem CID: 162942207
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1R,3S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C33H34N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RANXPERGLCULGS-FZDFQQAASA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -4.484 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.459 |
| Compound Name | 1-[(1R,3S)-2-(7-methoxy-1,3-benzodioxol-5-yl)-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 | 618.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.221 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 618.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9894951333333335 |
| Inchi | InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26?,27?,28-,29+ |
| Smiles | COC1=CC(=CC2=C1OCO2)C3[C@H](C([C@H]3C(=O)N4CCC=CC4=O)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)N6CCC=CC6=O |
| 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