Molecule ID: 50994612

IUPAC Name: 3-[[5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]propanoic acid

Description: The molecule is a sesquiterpenoid isolated from the marine sponge Dactylospongia elegans. It has a role as a marine metabolite and an animal metabolite. It is a sesquiterpenoid, an enol, a monocarboxylic acid, a beta-amino acid and a member of monohydroxy-1,4-benzoquinones.

SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NCCC(=O)O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C

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

InChI: InChI=1S/C24H33NO5/c1-14-6-5-7-19-23(14,3)10-8-15(2)24(19,4)13-16-21(29)17(12-18(26)22(16)30)25-11-9-20(27)28/h12,15,19,25,29H,1,5-11,13H2,2-4H3,(H,27,28)/t15-,19+,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 4.5