Molecule ID: 21776156

IUPAC Name: (2R)-2-[(3S,6S)-6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid

Description: The molecule is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.

SMILES: CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CC[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1

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

InChI: InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20+,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 4.1