Molecule ID: 71607614

IUPAC Name: (Z)-2-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

Description: The molecule is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.

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

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

InChI: InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 4.0