Molecule ID: 91972278

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[[2-[(2S,3S)-2-methoxy-3-methylpentyl]cyclopropyl]methyl]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 two proximal cis-cyclopropyl groups and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain. It is an organic molecular entity and a mycolate.

SMILES: CC[C@H](C)[C@H](CC1CC1CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-])OC

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][N][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][O][C]

InChI: InChI=1S/C20H36O4/c1-5-12(3)19(24-4)11-16-9-14(16)7-13-8-15(13)10-18(21)17(6-2)20(22)23/h12-19,21H,5-11H2,1-4H3,(H,22,23)/p-1/t12-,13?,14?,15?,16?,17+,18+,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 5.2