Molecule ID: 91972282

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

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

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

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]

InChI: InChI=1S/C16H30O4/c1-5-10(3)15(20-4)9-12-7-11(12)8-14(17)13(6-2)16(18)19/h10-15,17H,5-9H2,1-4H3,(H,18,19)/p-1/t10-,11?,12?,13+,14+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 3.8