4-Epiaglain A
PubChem CID: 44430534
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| Compound Synonyms | 4-epiaglain A, ((1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-((2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-trien-12-yl) acetate, [(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate, CHEMBL390233, 372119-00-1 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,9R,10S,11R,12S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[(2S)-2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C38H44N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCNJABPCRMQADU-OIDMKLBVSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -5.367 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.751 |
| Compound Name | 4-Epiaglain A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.305 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 672.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.69774173469388 |
| Inchi | InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22?,30-,31+,33-,36-,37-,38-/m0/s1 |
| Smiles | CCC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients