Eupalinilide C
PubChem CID: 11417523
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| Compound Synonyms | EUPALINILIDE C, 757202-11-2, [(1R,2R,6R,7R,9R,12R,15S)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate, ((1R,2R,6R,7R,9R,12R,15S)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,11-dioxatetracyclo(7.5.1.02,6.012,15)pentadec-13-en-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate, CHEMBL518078, AKOS037514639, FS-7002, HY-107257, CS-0027798 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,6R,7R,9R,12R,15S)-9-hydroxy-14-methyl-5-methylidene-4-oxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-13-en-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWNQZWRFKIHTPL-NPUYJLKLSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.485 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.883 |
| Compound Name | Eupalinilide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.010511 |
| Inchi | InChI=1S/C20H24O7/c1-9(4-5-21)18(22)26-13-7-20(24)8-25-12-6-10(2)14(16(12)20)17-15(13)11(3)19(23)27-17/h4,6,12-17,21,24H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]3[C@H]1[C@@H]4[C@@H]([C@@H](C[C@@]3(CO2)O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients