(2S)-2-[[(2S)-2,6-Bis[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylpropanoylamino]Hexanoyl]Amino]-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylpropanoylamino]Hexanoic Acid
[CAS# 79390-81-1]

Identification

• Name: (2S)-2-[[(2S)-2,6-Bis[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylpropanoylamino]Hexanoyl]Amino]-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Sulfanylpropanoylamino]Hexanoic Acid
• Synonyms: (2S)-2-[[(2S)-2,6-Bis[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Sulfanylpropanoylamino]Hexanoyl]Amino]-6-[3-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Sulfanylpropanoylamino]Hexanoic Acid; (2S)-2-[[(2S)-1-Oxo-2,6-Bis[[1-Oxo-3-[[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Thio]Propyl]Amino]Hexyl]Amino]-6-[[1-Oxo-3-[[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Thio]Propyl]Amino]Hexanoic Acid; (2S)-2-[[(2S)-2,6-Bis[3-[[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Propanoylamino]Hexanoyl]Amino]-6-[3-[[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Propanoylamino]Hexanoic Acid
• Molecular Formula: C₃₉H₆₈N₄O₂₁S₃
• Molecular Weight: 1025.16
• CAS Registry Number: 79390-81-1
• SMILES: [C@@H]3(O)[C@H](O)[C@@H](SCCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)CCS[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)CCCCNC(=O)CCS[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)O[C@@H]([C@H]3O)CO
• InChI: 1S/C39H68N4O21S3/c44-15-20-26(50)29(53)32(56)37(62-20)65-12-7-23(47)40-10-3-1-5-18(42-25(49)9-14-67-39-34(58)31(55)28(52)22(17-46)64-39)35(59)43-19(36(60)61)6-2-4-11-41-24(48)8-13-66-38-33(57)30(54)27(51)21(16-45)63-38/h18-22,26-34,37-39,44-46,50-58H,1-17H2,(H,40,47)(H,41,48)(H,42,49)(H,43,59)(H,60,61)/t18-,19-,20+,21+,22+,26+,27+,28+,29-,30-,31-,32-,33-,34-,37+,38+,39+/m0/s1
• InChIKey: XNLMOLQNXJIGDH-DWRWFLLRSA-N

Properties

• Density: 1.571g/cm³ (Cal.)
• Boiling point: 1437.821°C at 760 mmHg (Cal.)
• Flash point: 823.365°C (Cal.)