Chitoheptaose 7-hydrochloride

CAS	68232-35-9
Structure
Synonyms	Chitoheptaose 7HCl
IUPAC Name	(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-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-4-hydroxy-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;heptahydrochloride
Molecular Weight	1401.3
Canonical SMILES	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)OC3C(OC(C(C3O)N)OC4C(OC(C(C4O)N)OC5C(OC(C(C5O)N)OC6C(OC(C(C6O)N)OC7C(OC(C(C7O)N)O)CO)CO)CO)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChI	InChI=1S/C42H79N7O29.7ClH/c43-15-24(59)30(9(2-51)66-36(15)65)73-38-17(45)26(61)32(11(4-53)68-38)75-40-19(47)28(63)34(13(6-55)70-40)77-42-21(49)29(64)35(14(7-56)72-42)78-41-20(48)27(62)33(12(5-54)71-41)76-39-18(46)25(60)31(10(3-52)69-39)74-37-16(44)23(58)22(57)8(1-50)67-37;/h8-42,50-65H,1-7,43-49H2;7*1H/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36,37+,38+,39+,40+,41+,42+;/m1./s1
InChI Key	XILROFQEQZNQLF-PHLWITABSA-N
Boiling Point	1408.9±65.0 °C
Purity	95%+
Density	1.72±0.1 g/cm³
Solubility	Soluble in water
Complexity	1840
Covalently-Bonded Unit Count	8
Defined Atom Stereocenter Count	34
Exact Mass	1399.326013
Heavy Atom Count	85
Isomeric SMILES	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)N)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)N)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)N)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)N)O)CO)CO)CO)CO)CO)CO)N)O)O)O.Cl.Cl.Cl.Cl.Cl.Cl.Cl
Monoisotopic Mass	1397.328964
Physical State	Powder
Storage Conditions	2-8 °C
Topological Polar Surface Area	626 Ų