Molecule ID: 91972276

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

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

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

InChI: InChI=1S/C18H34O4/c1-6-11(3)17(22-5)8-12(4)15-9-13(15)10-16(19)14(7-2)18(20)21/h11-17,19H,6-10H2,1-5H3,(H,20,21)/p-1/t11-,12?,13?,14+,15?,16+,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 4.6