Molecule ID: 91972266

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]butanoate

Description: The molecule is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.

SMILES: CC[C@H](C)C(=O)CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][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/C15H26O4/c1-4-9(3)13(16)7-10-6-11(10)8-14(17)12(5-2)15(18)19/h9-12,14,17H,4-8H2,1-3H3,(H,18,19)/p-1/t9-,10?,11?,12+,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 2.9