Multiradiatin
PubChem CID: 442284
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| Compound Synonyms | MULTIRADIATIN, 58262-52-5, [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate, C09515, AC1L9CJK, CHEBI:7023, DTXSID80331788, Q27107413 |
|---|---|
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUJNARNSAAQNAK-WWHLYTOASA-N |
| Fcsp3 | 0.5 |
| Logs | -3.606 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.286 |
| Compound Name | Multiradiatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.502018000000001 |
| Inchi | InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@H]3[C@@H](C1=O)OC(=O)C3=C)OC(=O)C=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients