Molecule ID: 11422414

IUPAC Name: [(3S,6S,9S,12R,13R)-6-[(1R)-1-hydroxyethyl]-13-[(2S,3R)-3-hydroxyhexadecan-2-yl]-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate

Description: The molecule is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.

SMILES: CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]1C

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

InChI: InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(40)22(4)30-23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-30)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 7.0