Molecule ID: 91972274

IUPAC Name: (E,2R,3R,9S,10S)-2-ethyl-3-hydroxy-9-methoxy-5,10-dimethyldodec-6-enoate

Description: The molecule is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans 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/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][#Branch1][C][/C][=C][/C][Branch1][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/C17H32O4/c1-6-13(4)16(21-5)10-8-9-12(3)11-15(18)14(7-2)17(19)20/h8-9,12-16,18H,6-7,10-11H2,1-5H3,(H,19,20)/p-1/b9-8+/t12?,13-,14+,15+,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 4.2