Chitotetraose tetradecaacetate

CAS	117399-51-6
Structure
Synonyms	(O-(2-Acetamido-3,4,6-tri-O-acetyl-2-deoxy-D-glucopyranosyl)
IUPAC Name	[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-4-acetyloxy-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	1251.2
Molecular Formula	C52H74N4O31
Canonical SMILES	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2OC(=O)C)NC(=O)C)OC3C(OC(C(C3OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
InChI	InChI=1S/C52H74N4O31/c1-19(57)53-37-46(77-29(11)67)42(34(16-72-24(6)62)81-49(37)80-32(14)70)85-51-39(55-21(3)59)48(79-31(13)69)44(36(83-51)18-74-26(8)64)87-52-40(56-22(4)60)47(78-30(12)68)43(35(84-52)17-73-25(7)63)86-50-38(54-20(2)58)45(76-28(10)66)41(75-27(9)65)33(82-50)15-71-23(5)61/h33-52H,15-18H2,1-14H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+/m1/s1
InChI Key	OYGWXILTVZPHON-KEMNZMDTSA-N
Melting Point	>203 °C
Purity	97%+
Solubility	Slightly soluble in DMSO
Complexity	2550
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	20
Exact Mass	1250.4337016
Heavy Atom Count	87
Isomeric SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C)NC(=O)C)OC(=O)C)COC(=O)C)COC(=O)C)COC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C
Monoisotopic Mass	1250.4337016
Physical State	Off-white to pale yellow solid
Storage Conditions	-20 °C
Topological Polar Surface Area	444 Ų