Molecule ID: 24854391

IUPAC Name: (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

Description: The molecule is a spiruchostatin with molecular formula C21H33N3O6S2 originally isolated from a Pseudomonas culture broth. It has a role as a bacterial metabolite, an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is a spiruchostatin, an organic heterobicyclic compound, an organic disulfide and a macrocyclic lactone.

SMILES: CC[C@H](C)[C@H]1N=C(O)[C@H]2CSSCC/C=C/[C@H](CC(O)=N[C@H](C)C(O)=N2)OC(=O)C[C@@H]1O

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

InChI: InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12-,13+,14+,15+,16-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 0.7