N-(N-(N-(N-(O-(2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galctopyranosyl)-N-L-valyl-L-threonyl)-L-histidyl)-L-prolyl)glycyl)-L-Tyrosine
[CAS# 142035-49-2]

Identification

• Name: N-(N-(N-(N-(O-(2-(acetylamino)-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galctopyranosyl)-N-L-valyl-L-threonyl)-L-histidyl)-L-prolyl)glycyl)-L-Tyrosine
• Synonyms: 2-[[2-[[1-[2-[[3-[3-Acetamido-5-Hydroxy-6-(Hydroxymethyl)-4-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-2-[(2-Amino-3-Methyl-Butanoyl)Amino]Butanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propanoic Acid; 2-[[2-[[[1-[2-[[3-[[3-Acetamido-5-Hydroxy-6-(Hydroxymethyl)-4-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-2-[(2-Amino-3-Methyl-1-Oxobutyl)Amino]-1-Oxobutyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]Amino]-3-(4-Hydroxyphenyl)Propanoic Acid; 2-[[2-[[1-[2-[[3-[3-Acetamido-5-Hydroxy-6-Methylol-4-(3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl)Oxy-Tetrahydropyran-2-Yl]Oxy-2-[(2-Amino-3-Methyl-Butanoyl)Amino]Butanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₄₅H₆₇N₉O₁₉
• Molecular Weight: 1038.07
• CAS Registry Number: 142035-49-2
• SMILES: C5=C(CC(NC(C(C(OC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)NC(=O)C)C)NC(=O)C(C(C)C)N)=O)C(N3C(CCC3)C(NCC(NC(CC4=CC=C(O)C=C4)C(=O)O)=O)=O)=O)[NH]C=N5
• InChI: 1S/C45H67N9O19/c1-19(2)31(46)40(65)53-32(20(3)70-44-33(50-21(4)57)38(35(61)29(17-56)71-44)73-45-37(63)36(62)34(60)28(16-55)72-45)41(66)52-25(13-23-14-47-18-49-23)42(67)54-11-5-6-27(54)39(64)48-15-30(59)51-26(43(68)69)12-22-7-9-24(58)10-8-22/h7-10,14,18-20,25-29,31-38,44-45,55-56,58,60-63H,5-6,11-13,15-17,46H2,1-4H3,(H,47,49)(H,48,64)(H,50,57)(H,51,59)(H,52,66)(H,53,65)(H,68,69)
• InChIKey: RXJBJFGLMHMRTN-UHFFFAOYSA-N

Properties

• Density: 1.523g/cm³ (Cal.)
• Boiling point: 1492.886°C at 760 mmHg (Cal.)
• Flash point: 856.666°C (Cal.)