Chitotetraose Tetrahydrochloride Hydrate

CAS	117399-50-5
Synonyms	Chitosan tetramer
IUPAC Name	(3S,5S,6S)-5-Amino-6-[(3S,5S,6S)-5-amino-6-[(3S,5S,6S)-5-amino-6-[(3S,5S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;tetrahydrochloride
Molecular Weight	808.5
Molecular Formula	C24H50Cl4N4O17
Canonical SMILES	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)O)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl
InChI	InChI=1S/C24H46N4O17.4ClH/c25-9-15(35)18(6(2-30)39-21(9)38)43-23-11(27)17(37)20(8(4-32)41-23)45-24-12(28)16(36)19(7(3-31)42-24)44-22-10(26)14(34)13(33)5(1-29)40-22;/h5-24,29-38H,1-4,25-28H2;4*1H/t5,6,7,8,9-,10-,11-,12-,13+,14,15,16,17,18+,19+,20+,21+,22-,23-,24-;/m0./s1
InChI Key	FYACONDITADORN-MNBTVNAMSA-N
Purity	98%+
Solubility	Soluble in water
Appearance	Solid
Complexity	933
Covalently-Bonded Unit Count	5
Defined Atom Stereocenter Count	12
Exact Mass	808.189557
Heavy Atom Count	49
Isomeric SMILES	C(C1[C@H](C([C@@H]([C@@H](O1)O[C@@H]2C(O[C@H]([C@H](C2O)N)O[C@@H]3C(O[C@H]([C@H](C3O)N)O[C@@H]4C(O[C@H]([C@H](C4O)N)O)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl
Monoisotopic Mass	806.192507
Physical State	White to light yellow powder
Storage Conditions	-20 °C
Topological Polar Surface Area	371 Ų