Molecule ID: 124079406

IUPAC Name: (E,4R)-4-hydroxy-4-[(1R,2S,4S)-4-hydroxy-2-[(E,6S)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid

Description: The molecule is a semisynthetic derivative obtained by alkaline hydrolysis of the macrocyclic lactone ring of brefeldin A. It is a secondary allylic alcohol, a triol, an alpha,beta-unsaturated monocarboxylic acid, a 4-hydroxy monocarboxylic acid, an alicyclic compound and a semisynthetic derivative. It derives from a brefeldin A.

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

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

InChI: InChI=1S/C16H26O5/c1-11(17)5-3-2-4-6-12-9-13(18)10-14(12)15(19)7-8-16(20)21/h4,6-8,11-15,17-19H,2-3,5,9-10H2,1H3,(H,20,21)/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 1.0