Molecule ID: 91972294

IUPAC Name: (2R,3R)-2-ethyl-4-[2-[1-(2-ethylcyclopropyl)propan-2-yl]cyclopropyl]-3-hydroxybutanoate

Description: The molecule is the conjugate base of alpha-mycolic acid type-1 (II). A class of mycolic acids characterized by the presence of a proximal trans and a distal cis cyclopropyl group in the meromycolic chain.

SMILES: CCC1CC1CC(C)C1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C17H30O3/c1-4-11-7-12(11)6-10(3)15-8-13(15)9-16(18)14(5-2)17(19)20/h10-16,18H,4-9H2,1-3H3,(H,19,20)/p-1/t10?,11?,12?,13?,14-,15?,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 5.1