Molecule ID: 24970868

IUPAC Name: (1S,17R,20S,24S)-17-hydroxy-1,20-dimethyl-10,10-dioxo-18-oxa-10lambda6-thia-7-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13-tetraene-5,12,16-trione

Description: The molecule is an organic heterohexacyclic compound that is isolated from New Caledonian deep water sponge and exhibits antiplasmodial properties. It has a role as a metabolite and an antiplasmodial drug. It is an organic heterohexacyclic compound, a secondary amine, a cyclic hemiketal, a sulfone and a member of p-quinones. It derives from an alisiaquinone A.

SMILES: C[C@@]12CCC[C@]3(C)c4cc5c(cc4C(=O)[C@](O)(OC1)[C@H]23)C(=O)C1=C(NCCS1(=O)=O)C5=O

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

InChI: InChI=1S/C23H23NO7S/c1-21-4-3-5-22(2)14-9-12-11(8-13(14)19(27)23(28,20(21)22)31-10-21)17(26)18-15(16(12)25)24-6-7-32(18,29)30/h8-9,20,24,28H,3-7,10H2,1-2H3/t20-,21-,22-,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 2.1