Elliptifoline
PubChem CID: 11802113
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| Compound Synonyms | elliptifoline, (E)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbut-2-enamide, (E)-N-((2S)-1-((1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo(7.2.1.02,7)dodeca-2(7),3,5-triene-11-carbonyl)pyrrolidin-2-yl)-2-methylbut-2-enamide, CHEMBL506868, 319917-12-9 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C36H40N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRXIZYQZACJUDE-AOHDHECJSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -5.034 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.671 |
| Compound Name | Elliptifoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.278 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.155241617391307 |
| Inchi | InChI=1S/C36H40N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h6-9,11-12,14-17,19-20,28-29,31,34,41-42H,10,13,18H2,1-5H3,(H,37,39)/b21-6+/t28-,29+,31-,34-,35-,36-/m0/s1 |
| Smiles | C/C=C(\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)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients