[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
PubChem CID: 13970320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZJNKLUTLSQGCO-KQIJHPFASA-N |
| Fcsp3 | 0.48 |
| Logs | -2.99 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.981 |
| Compound Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6746434000000017 |
| Inchi | InChI=1S/C25H30O8/c1-5-16(11-27)24(29)31-12-17(8-9-26)25(30)32-19-10-14(3)18-7-6-13(2)20(18)22-21(19)15(4)23(28)33-22/h5-6,8,19-22,26-27H,4,7,9-12H2,1-3H3/b16-5+,17-8+/t19-,20+,21-,22-/m1/s1 |
| Smiles | C/C=C(\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1CC(=C2CC=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients