N,N',N''-Triacetylchitotriose

Catalog Number	ACM38864210
CAS	38864-21-0
Structure
Synonyms	N-Acetylated chitotriose
IUPAC Name	N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Molecular Weight	627.6
Molecular Formula	C24H41N3O16
Canonical SMILES	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)O)O
InChI	InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1
InChI Key	LRDDKCYRFNJZBX-WHFMPQCRSA-N
Boiling Point	1146.9±65.0 °C
Melting Point	271-272 °C
Purity	98%+
Density	1.54±0.1 g/cm³
Solubility	Soluble in water
Complexity	944
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	14
Exact Mass	627.24868223
Heavy Atom Count	43
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]2O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)CO)O)O
Monoisotopic Mass	627.24868223
Physical State	White to off-white powder
Storage Conditions	-20 °C
Topological Polar Surface Area	303 Ų