Molecule ID: 11092841

IUPAC Name: (4S,11S,14S,17S)-14-[(1R)-1-hydroxyethyl]-4,11,17-tri(propan-2-yl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

Description: The molecule is a homodetic cyclic peptide that consists of L-valine and L-threonine as the amino acid residues. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, an organic heterotricyclic compound, a member of 1,3-oxazoles and a secondary carboxamide.

SMILES: CC(C)[C@@H]1N=C(O)c2csc(n2)[C@H](C(C)C)N=C(O)c2coc(n2)[C@H](C(C)C)N=C(O)[C@H]([C@@H](C)O)N=C1O

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

InChI: InChI=1S/C25H36N6O6S/c1-10(2)16-22(35)31-19(13(7)32)23(36)29-17(11(3)4)24-26-14(8-37-24)20(33)30-18(12(5)6)25-27-15(9-38-25)21(34)28-16/h8-13,16-19,32H,1-7H3,(H,28,34)(H,29,36)(H,30,33)(H,31,35)/t13-,16+,17+,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: 2.8