Molecule ID: 72715760

IUPAC Name: (1S,4aR,4bS,7S,10aR)-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Description: The molecule is a diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an isopimarane.

SMILES: C[C@]1(CCO)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1

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

InChI: InChI=1S/C20H32O3/c1-18(11-12-21)10-7-15-14(13-18)5-6-16-19(15,2)8-4-9-20(16,3)17(22)23/h5,15-16,21H,4,6-13H2,1-3H3,(H,22,23)/t15-,16+,18+,19+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 4.2