Octyl 3,6-di-O-(a-D-mannopyranosyl)-b-D-mannopyranoside

Catalog	DGS140147360
CAS	140147-36-0
Structure
Synonyms	Man-a-1-6-(Man-a-1-3)Man-b-O-octyl
IUPAC Name	(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-octoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	616.65
Molecular Formula	C26H48O16
InChI	InChI=1S/C26H48O16/c1-2-3-4-5-6-7-8-37-25-22(36)23(42-26-21(35)19(33)16(30)13(10-28)40-26)17(31)14(41-25)11-38-24-20(34)18(32)15(29)12(9-27)39-24/h12-36H,2-11H2,1H3/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26-/m1/s1
InChI Key	CMQKGONXPQXZKM-OMWWXRLNSA-N
Boiling Point	870.9±65.0 °C (Predicted)
Melting Point	111-114 °C
Purity	≥95%
Density	1.48±0.1 g/cm³ (Predicted)
Appearance	White to off-white powder
Complexity	764
Exact Mass	616.29423544
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	10
Isomeric SMILES	CCCCCCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
MDL Number	MFCD02683386
Monoisotopic Mass	616.29423544
pKa	12.72±0.70 (Predicted)
Rotatable Bond Count	15
Topological Polar Surface Area	258 Ų
XLogP3-AA	-2.4