Molecule ID: 46224553

IUPAC Name: (2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanamide

Description: The molecule is a mycothiol conjugate arising from formal addition of the side-chain sulfur atom of the cysteine residue of mycothiol across the C=C double bond of N-ethylmaleimide. It derives from a N-ethylsuccinimide.

SMILES: CCN1C(=O)CC(SC[C@H](N=C(C)O)C(O)=N[C@H]2[C@@H](OC3[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)C1=O

SELFIES: [C][C][N][C][=Branch1][C][=O][C][C][Branch2][Branch1][O][S][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring1][#Branch1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C][Ring2][Ring2][=Branch1][=O]

InChI: InChI=1S/C23H37N3O14S/c1-3-26-11(29)4-10(22(26)38)41-6-8(24-7(2)28)21(37)25-12-14(31)13(30)9(5-27)39-23(12)40-20-18(35)16(33)15(32)17(34)19(20)36/h8-10,12-20,23,27,30-36H,3-6H2,1-2H3,(H,24,28)(H,25,37)/t8-,9+,10?,12+,13+,14+,15?,16-,17+,18+,19+,20?,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 301.0 Ų
- LogP: -5.9