Molecule ID: 11319474

IUPAC Name: (3S,6S,12S,15S)-6,12-dibenzyl-3-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

Description: The molecule is a homodetic cyclic peptide composed of glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl and L-phenylalanyl residues joined sequentially to give a 15-membered macrocycle. Isolated from Dianthus superbus var longicalycinus, it exhibits anti-cancer activity. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.

SMILES: O=C1[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)CN=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN12

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

InChI: InChI=1S/C34H37N5O6/c40-25-15-13-24(14-16-25)20-28-34(45)39-17-7-12-29(39)33(44)37-26(18-22-8-3-1-4-9-22)31(42)35-21-30(41)36-27(32(43)38-28)19-23-10-5-2-6-11-23/h1-6,8-11,13-16,26-29,40H,7,12,17-21H2,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t26-,27-,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 3.0