(2S,16R,17S,21R)-21-[(2S,3R,4S,5R)-5-Acetyloxy-4-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-2,16,17-Trihydroxyhexacosanoic Acid
[CAS# 134479-76-8]

Identification

• Name: (2S,16R,17S,21R)-21-[(2S,3R,4S,5R)-5-Acetyloxy-4-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-2,16,17-Trihydroxyhexacosanoic Acid
• Synonyms: (2S,16R,17S,21R)-21-[(2S,3R,4S,5R)-5-Acetoxy-4-[(2S,3R,4S,5S,6R)-6-(Acetoxymethyl)-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-2,16,17-Trihydroxy-Hexacosanoic Acid; (2S,16R,17S,21R)-21-[[(2S,3R,4S,5R)-5-Acetoxy-4-[[(2S,3R,4S,5S,6R)-6-(Acetoxymethyl)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-3-[[(2S,3R,4S,5R)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-2,16,17-Trihydroxyhexacosanoic Acid; (2S,16R,17S,21R)-21-[(2S,3R,4S,5R)-5-Acetoxy-4-[(2S,3R,4S,5S,6R)-6-(Acetoxymethyl)-3,4,5-Trihydroxy-Tetrahydropyran-2-Yl]Oxy-3-[(2S,3R,4S,5R)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxy-2,16,17-Trihydroxy-Cerotic Acid
• Molecular Formula: C₄₆H₈₂O₂₁
• Molecular Weight: 971.14
• CAS Registry Number: 134479-76-8
• SMILES: [C@@H](C(=O)O)(CCCCCCCCCCCCC[C@H]([C@H](CCC[C@@H](CCCCC)O[C@H]3[C@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)COC(=O)C)[C@H](OC(=O)C)CO3)O)O)O
• InChI: 1S/C46H82O21/c1-4-5-15-19-29(20-18-23-31(50)30(49)21-16-13-11-9-7-6-8-10-12-14-17-22-32(51)43(58)59)64-46-42(67-44-39(56)36(53)33(52)24-61-44)41(35(26-62-46)63-28(3)48)66-45-40(57)38(55)37(54)34(65-45)25-60-27(2)47/h29-42,44-46,49-57H,4-26H2,1-3H3,(H,58,59)/t29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39-,40-,41+,42-,44+,45+,46+/m1/s1
• InChIKey: UBCWOWKILIETKQ-NSMKLYECSA-N

Properties

• Density: 1.315g/cm³ (Cal.)
• Boiling point: 1037.381°C at 760 mmHg (Cal.)
• Flash point: 290.046°C (Cal.)