Molecule ID: 11060498

IUPAC Name: (4S,7R,8S,11S,15S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione

Description: The molecule is a homodetic cyclic peptide that consists of L-threonine and L-valine and L-serine as the amino acid residues cyclised via amide bonds. 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 and a macrocycle.

SMILES: CC(C)[C@@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@H](C(C)C)N=C(O)c2csc(n2)[C@H](C(C)C)N=C(O)[C@@H]2COC1=N2

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

InChI: InChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 3.0