Molecule ID: 91972264

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]methyl]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 two proximal cis-cyclopropyl groups 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)CC1CC1CC1CC1C[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][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/C19H32O4/c1-4-11(3)17(20)9-14-7-12(14)6-13-8-15(13)10-18(21)16(5-2)19(22)23/h11-16,18,21H,4-10H2,1-3H3,(H,22,23)/p-1/t11-,12?,13?,14?,15?,16+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 4.3