19,20-Dehydroedulirin A
PubChem CID: 16099514
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| Compound Synonyms | 19,20-dehydroedulirin A, N-(1-((1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo(10.2.1.02,10.04,8)pentadeca-2,4(8),9-triene-14-carbonyl)pyrrolidin-2-yl)-3-methylbut-2-enamide, N-[1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbut-2-enamide, CHEMBL505740 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[1-[(1R,12R,13S,14R,15S)-1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C36H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJAPXRMOHJNENE-FLKKBAACSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.67 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.659 |
| Compound Name | 19,20-Dehydroedulirin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.258 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.35847525531915 |
| Inchi | InChI=1S/C36H38N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,17-18,26,28,30,34,41-42H,8,11,16,19H2,1-4H3,(H,37,39)/t26?,28-,30+,34+,35+,36+/m1/s1 |
| Smiles | CC(=CC(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients