Molecule ID: 10256384

IUPAC Name: (4S,11S,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),7,12(23),14,19(22)-hexaene-2,9,16-trione

Description: The molecule is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. 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: Cc1oc2nc1C(O)=N[C@@H](C(C)C)c1nc(co1)C(O)=N[C@@H](C(C)C)c1nc(cs1)C(O)=N[C@H]2C(C)C

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

InChI: InChI=1S/C25H32N6O5S/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/h8-12,16-18H,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 181.0 Ų
- LogP: 3.8