Molecule ID: 6326658

IUPAC Name: (1R,3R,8R,12S,13R,18E,20Z,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione

Description: The molecule is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.

SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1

SELFIES: [C][C][=C][C@H1][O][C@@H1][C][C@H1][O][C][=Branch1][C][=O][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][C@@][Ring2][Ring1][#Branch2][Branch1][=Branch1][C][C][Ring2][Ring1][=C][C@][Ring2][Ring1][=Branch2][Branch1][C][C][C@][Ring2][Ring1][=N][C][O][Ring1][Ring1]

InChI: InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 2.4