Molecule ID: 16115401

IUPAC Name: (4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-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 an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.

SMILES: Cc1oc2nc1C(O)=N[C@H]([C@@H](C)O)c1nc(cs1)C(O)=N[C@H](C(C)C)c1nc(cs1)C(O)=N[C@@H]2C

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

InChI: InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: 1.8