Molecule ID: 91972270

IUPAC Name: (Z,2R,3R)-2-ethyl-3-hydroxy-7-[2-[(2S,3S)-2-methoxy-3-methylpentyl]cyclopropyl]hept-5-enoate

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 C=C double bond followed by a 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=C\C[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][Ring1][Ring1][C][/C][=C][\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)12-15-11-14(15)9-7-8-10-17(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