19,20-Dehydroedulisone A
PubChem CID: 16099506
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| Compound Synonyms | 19,20-dehydroedulisone A, methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-((2R)-2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl)-9-oxo-7-phenyl-7,8-dihydro-(1,3)dioxolo(4,5-h)(1)benzoxepine-6-carboxylate, methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate, CHEMBL450430 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C37H38N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBTBAFBRJMLHSK-RJOONWIBSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.15 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.625 |
| Compound Name | 19,20-Dehydroedulisone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.253 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 670.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.257969734693878 |
| Inchi | InChI=1S/C37H38N2O10/c1-21(2)18-28(40)38-27-12-9-17-39(27)35(42)30-31(22-10-7-6-8-11-22)37(36(43)46-5,23-13-15-24(44-3)16-14-23)49-25-19-26-33(48-20-47-26)34(45-4)29(25)32(30)41/h6-8,10-11,13-16,18-19,27,30-31H,9,12,17,20H2,1-5H3,(H,38,40)/t27-,30-,31-,37+/m1/s1 |
| Smiles | CC(=CC(=O)N[C@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@](OC3=CC4=C(C(=C3C2=O)OC)OCO4)(C5=CC=C(C=C5)OC)C(=O)OC)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all