Molecule ID: 44241698

IUPAC Name: 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoic acid

Description: The molecule is a diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has a role as a metabolite, an antispasmodic drug and an antibacterial agent. It is a diterpenoid, a carbobicyclic compound and a monocarboxylic acid.

SMILES: C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)C1

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

InChI: InChI=1S/C20H30O2/c1-6-19(4)11-9-17-15(13-19)7-8-16(14(2)3)20(17,5)12-10-18(21)22/h6-7,16-17H,1-2,8-13H2,3-5H3,(H,21,22)/t16-,17-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 5.3