Molecule ID: 13456600

IUPAC Name: [(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

Description: The molecule is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-15. A skin and eye irritant, along with its 3-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It derives from a deoxynivalenol.

SMILES: CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@@]12CO2

SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][C@H1][Ring1][=Branch2][O][C@@H1][C@H1][Branch1][C][O][C][C@@][Ring1][#C][Branch1][C][C][C@@][Ring1][#Branch1][C][O][Ring1][Ring1]

InChI: InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: -0.7