Molecule ID: 485853

IUPAC Name: (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

Description: The molecule is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, a bridged compound, a 3-oxo monocarboxylic acid, an aldehyde and a primary alcohol. It is a conjugate acid of a sordaricin(1-).

SMILES: CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO)[C@]13C(=O)O

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

InChI: InChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/t12-,13+,14-,15-,18+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 2.1