Molecule ID: 11225555

IUPAC Name: (4R,11R,18R)-4,7,11-trimethyl-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 macrocycle, a member of 1,3-oxazoles and a member of 1,3-thiazoles.

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

InChI: InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-12(7-33-21)16(28)22-9(3)19-27-15(11(5)31-19)18(30)23-10(4)20-24-13(6-32-20)17(29)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,30)(H,26,29)/t9-,10-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: 2.5