Chitotriose undecaacetate

CAS	53942-45-3
Structure
Synonyms	Tri-N-Acetyl chitotriose octaacetate
IUPAC Name	[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxyoxan-2-yl]methyl acetate
Molecular Weight	963.9
Canonical SMILES	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
InChI	InChI=1S/C40H57N3O24/c1-15(44)41-29-36(60-23(9)52)33(27(13-56-19(5)48)63-38(29)62-25(11)54)66-40-31(43-17(3)46)37(61-24(10)53)34(28(65-40)14-57-20(6)49)67-39-30(42-16(2)45)35(59-22(8)51)32(58-21(7)50)26(64-39)12-55-18(4)47/h26-40H,12-14H2,1-11H3,(H,41,44)(H,42,45)(H,43,46)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38,39+,40+/m1/s1
InChI Key	XXMZYRVOXWCPFH-RANHEDMISA-N
Boiling Point	1018.9±65.0 °C
Melting Point	315 °C
Purity	97%+
Density	1.38±0.1 g/cm³
Complexity	1860
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	14
Exact Mass	963.33319969
Heavy Atom Count	67
Isomeric SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
Monoisotopic Mass	963.33319969
Topological Polar Surface Area	344 Ų