[(2R,3S)-3-Amino-4-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-Dihydroxy-2,4-Dimethyloctadec-12-Enoyl]Amino]-3-Methylbutanoyl]-[(2S)-1-Oxo-3-Sulfooxypropan-2-Yl]Amino]-4-Oxobutan-2-Yl] Acetate
[CAS# 147334-91-6]

Identification

• Name: [(2R,3S)-3-Amino-4-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-Dihydroxy-2,4-Dimethyloctadec-12-Enoyl]Amino]-3-Methylbutanoyl]-[(2S)-1-Oxo-3-Sulfooxypropan-2-Yl]Amino]-4-Oxobutan-2-Yl] Acetate
• Synonyms: [(1R,2S)-2-Amino-3-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-Dihydroxy-2,4-Dimethyl-Octadec-12-Enoyl]Amino]-3-Methyl-Butanoyl]-[(1S)-1-Formyl-2-Sulfooxy-Ethyl]Amino]-1-Methyl-3-Oxo-Propyl] Acetate; Acetic Acid [(1R,2S)-2-Amino-3-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-Dihydroxy-2,4-Dimethyl-1-Oxooctadec-12-Enyl]Amino]-3-Methyl-1-Oxobutyl]-[(1S)-1-Formyl-2-Sulfooxyethyl]Amino]-1-Methyl-3-Oxopropyl] Ester; Acetic Acid [(1R,2S)-2-Amino-3-[[(2S)-2-[[(E,2R,3R,4R,5R)-3,5-Dihydroxy-2,4-Dimethyl-Octadec-12-Enoyl]Amino]-3-Methyl-Butanoyl]-[(1S)-1-Formyl-2-Sulfoxy-Ethyl]Amino]-3-Keto-1-Methyl-Propyl] Ester
• Molecular Formula: C₃₄H₆₁N₃O₁₂S
• Molecular Weight: 735.93
• CAS Registry Number: 147334-91-6
• SMILES: [C@H](C=O)(N(C([C@@H](N)[C@@H](C)OC(C)=O)=O)C([C@@H](NC([C@@H]([C@@H]([C@@H]([C@@H](CCCCCC\C=C\CCCCC)O)C)O)C)=O)C(C)C)=O)CO[S](=O)(=O)O
• InChI: 1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-28(40)23(4)31(41)24(5)32(42)36-30(22(2)3)34(44)37(27(20-38)21-48-50(45,46)47)33(43)29(35)25(6)49-26(7)39/h12-13,20,22-25,27-31,40-41H,8-11,14-19,21,35H2,1-7H3,(H,36,42)(H,45,46,47)/b13-12+/t23-,24-,25-,27-,28-,29+,30+,31-/m1/s1
• InChIKey: ZYBIPFWMMJVRNL-KYKYUHFBSA-N

Properties

• Density: 1.19g/cm³ (Cal.)