piplartine dimer A
PubChem CID: 14782642
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| Compound Synonyms | piplartine dimer A, CHEMBL450792, SCHEMBL23728290, 80248-71-1, AN-706/21186036, 1,1'-((1R,2R,3S,4S)-2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-one), 1,1'-((1S,2R)-2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-one), 1,1'-(2,4-Bis(3,4,5-trimethoxyphenyl)cyclobutanedicarbonyl)bis(5,6-dihydropyridin-2(1H)-one) |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-(6-oxo-2,3-dihydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-2,3-dihydropyridin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C34H38N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACSFIAACPMCYMR-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.64 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.372 |
| Compound Name | piplartine dimer A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.253 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.034571878260871 |
| Inchi | InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C(C(C2C(=O)N3CCC=CC3=O)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)N5CCC=CC5=O |
| 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