Molecule ID: 91972268

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z,5S,6S)-5-methoxy-6-methyloct-2-enyl]cyclopropyl]butanoate

Description: The molecule is the conjugate base of methoxymycolic acid type-3 (IX''). A class of mycolic acids characterized by the presence of a proximal cis- cyclopropyl group followed by a cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.

SMILES: CC[C@H](C)[C@H](C/C=C\CC1CC1C[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][=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/C19H34O4/c1-5-13(3)18(23-4)10-8-7-9-14-11-15(14)12-17(20)16(6-2)19(21)22/h7-8,13-18,20H,5-6,9-12H2,1-4H3,(H,21,22)/p-1/b8-7-/t13-,14?,15?,16+,17+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 4.7