Molecule ID: 91972262

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(5S)-5-methyl-4-oxoheptan-2-yl]cyclopropyl]butanoate

Description: The molecule is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-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)CC(C)C1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][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/C17H30O4/c1-5-10(3)15(18)7-11(4)14-8-12(14)9-16(19)13(6-2)17(20)21/h10-14,16,19H,5-9H2,1-4H3,(H,20,21)/p-1/t10-,11?,12?,13+,14?,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 3.7