(2S)-6-Amino-N-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioyl]-2-[(2,4-Dinitrophenyl)Amino]Hexanamide
[CAS# 134649-45-9]

Identification

• Name: (2S)-6-Amino-N-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioyl]-2-[(2,4-Dinitrophenyl)Amino]Hexanamide
• Synonyms: (2S)-6-Amino-N-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioyl]-2-[(2,4-Dinitrophenyl)Amino]Hexanamide; (2S)-6-Amino-N-[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]-2-[(2,4-Dinitrophenyl)Amino]Hexanamide; (2S)-6-Amino-N-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoyl]-2-[(2,4-Dinitrophenyl)Amino]Hexanamide
• Molecular Formula: C₃₃H₂₈N₆O₁₀S
• Molecular Weight: 700.68
• CAS Registry Number: 134649-45-9
• SMILES: [C@@H](NC1=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O)(C(=O)NC(=S)NC6=CC2=C(C3(OC2=O)C5=C(OC4=C3C=CC(=C4)O)C=C(O)C=C5)C=C6)CCCCN
• InChI: 1S/C33H28N6O10S/c34-12-2-1-3-26(36-25-11-5-18(38(44)45)14-27(25)39(46)47)30(42)37-32(50)35-17-4-8-22-21(13-17)31(43)49-33(22)23-9-6-19(40)15-28(23)48-29-16-20(41)7-10-24(29)33/h4-11,13-16,26,36,40-41H,1-3,12,34H2,(H2,35,37,42,50)/t26-/m0/s1
• InChIKey: PUVJFQVGTUEHHN-SANMLTNESA-N

Properties

• Density: 1.639g/cm³ (Cal.)