1.0 2016-09-30 23:24:51 UTC 2020-04-22 15:18:15 UTC BMDB0006694 BMDB06694 Difucosyllacto-N-hexaose 2-Propenyl O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)]-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside 2-Propenyl O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)]-O-beta-delta-galactopyranosyl-(1->4)-beta-delta-glucopyranoside N-[(2R,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-{[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]ethanimidate Difucosyllacto-N-hexaose C52H88N2O39 1365.2451 1364.496421084 N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide 210427-13-7 C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,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-,43-,44+,45?,46-,47+,48-,49-,50+,51+,52+/m1/s1 SUSQQDGHFAOUBW-PVLJGHBYSA-N belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Oligosaccharides Acetals Acetamides Carbonyl compounds Hemiacetals Hydrocarbon derivatives N-acyl-alpha-hexosamines O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides Acetal Acetamide Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxamide group Carboxylic acid derivative Glycosyl compound Hemiacetal Hydrocarbon derivative N-acyl-alpha-hexosamine O-glycosyl compound Oligosaccharide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -1.77 ALOGPS logs -0.88 ALOGPS logp -14 ChemAxon pka_strongest_acidic 11.08 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide ChemAxon average_mass 1365.2451 ChemAxon mono_mass 1364.496421084 ChemAxon smiles C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O ChemAxon formula C52H88N2O39 ChemAxon inchi InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,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-,43-,44+,45?,46-,47+,48-,49-,50+,51+,52+/m1/s1 ChemAxon inchikey SUSQQDGHFAOUBW-PVLJGHBYSA-N ChemAxon polar_surface_area 641.71 ChemAxon refractivity 281.93 ChemAxon polarizability 129.66 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 39 ChemAxon donor_count 24 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 8 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 150440 Specdb::NmrOneD 150441 Specdb::NmrOneD 150442 Specdb::NmrOneD 150443 Specdb::NmrOneD 150444 Specdb::NmrOneD 150445 Specdb::NmrOneD 150446 Specdb::NmrOneD 150447 Specdb::NmrOneD 150448 Specdb::NmrOneD 150449 Specdb::NmrOneD 150450 Specdb::NmrOneD 150451 Specdb::NmrOneD 150452 Specdb::NmrOneD 150453 Specdb::NmrOneD 150454 Specdb::NmrOneD 150455 Specdb::NmrOneD 150456 Specdb::NmrOneD 150457 Specdb::NmrOneD 150458 Specdb::NmrOneD 150459 Specdb::MsMs 287506 Specdb::MsMs 287507 Specdb::MsMs 287508 Specdb::MsMs 326371 Specdb::MsMs 326372 Specdb::MsMs 326373 Specdb::MsMs 2831131 Specdb::MsMs 2831132 Specdb::MsMs 2831133 Specdb::MsMs 2847128 Specdb::MsMs 2847129 Specdb::MsMs 2847130 FDB024027 8139457 9963863 Kim, Hyunjin M.; Kim, In Jong; Danishefsky, Samuel J. Total Syntheses of Tumor-Related Antigens N3: Probing the Feasibility Limits of the Glycal Assembly Method. Journal of the American Chemical Society (2001), 123(1), 35-48.