Neoagarotetraose

CAS	16033-31-1
Structure
Synonyms	O-3,6-Anhydro-alpha-L-galactopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-4)-O-3,6-anhydro-alpha-L-galactopyranosyl-(1-3)-D-galactose
IUPAC Name	(2S,3R,4S,5R,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-Dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
Molecular Weight	630.5
Canonical SMILES	C1C2C(C(O1)C(C(O2)OC3C(C(OC(C3O)OC4C5COC4C(C(O5)OC6C(C(OC(C6O)O)CO)O)O)CO)O)O)O
InChI	InChI=1S/C24H38O19/c25-1-5-9(27)18(12(30)21(34)37-5)42-24-15(33)20-16(8(40-24)4-36-20)41-23-14(32)19(10(28)6(2-26)38-23)43-22-13(31)17-11(29)7(39-22)3-35-17/h5-34H,1-4H2/t5-,6-,7+,8+,9-,10+,11-,12-,13+,14-,15+,16-,17-,18+,19+,20+,21+,22+,23+,24+/m1/s1
InChI Key	XASQSRDYYCWSME-NWCCWNDLSA-N
Boiling Point	1043.5±65.0 °C
Purity	98%+
Density	1.76±0.1 g/cm³
Solubility	Soluble in water
Complexity	946
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	20
Exact Mass	630.20072898
Heavy Atom Count	43
Isomeric SMILES	C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@@H]([C@H](O[C@@H]([C@@H]6O)O)CO)O)O)CO)O)O)O
Monoisotopic Mass	630.20072898
Physical State	White to light yellow powder
Storage Conditions	-20 °C
Topological Polar Surface Area	285 Ų