G(M1)-Oligosaccharide

The G(M1)-Oligosaccharide, with the CAS registry number 85373-04-2, is also known as beta-D-Glucopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-(O-beta-D-galactopyranosyl-(1-3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4))-O-beta-D-galactopyranosyl-(1-4)-. This chemical's molecular formula is C₃₇H₆₂N₂O₂₉ and molecular weight is 998.88. What's more, its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Physical properties of G(M1)-Oligosaccharide are: (1)ACD/LogP: -4.95; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 31; (4)#H bond donors: 19; (5)#Freely Rotating Bonds: 34; (6)Polar Surface Area: 297.67 Å²; (7)Index of Refraction: 1.677; (8)Molar Refractivity: 212.04 cm³; (9)Molar Volume: 562.9 cm³; (10)Polarizability: 84.06×10^-24cm³; (11)Surface Tension: 117.7 dyne/cm; (12)Density: 1.77 g/cm³; (13)Flash Point: 826.4 °C; (14)Enthalpy of Vaporization: 247.82 kJ/mol; (15)Boiling Point: 1442.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)CO)OC5C(OC(C(C5O)O)O)CO)O)O
(2)Isomeric SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O
(3)InChI: InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,37-/m0/s1
(4)InChIKey: NSWYGIPOSHIRHB-ZMCCZBDLSA-N