Ailanthinone
PubChem CID: 428489
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| Compound Synonyms | AILANTHINONE, 53683-73-1, (4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-methylbutanoate, NSC238187, NSC 277285, NSC-238187, CHEMBL1980182, DTXSID60968450, NSC277285, NSC-277285, 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate, Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (1.beta.,11.beta.,12.alpha.,15.vwr.)- |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | GCIFFNDSOLTCAI-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Ailanthinone |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-methylbutanoate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3 |
| Smiles | CCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H34O9 |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all