Diphosphonopentaosylceramide

[(2R,3R,4S,5R,6R)-6-[(2S,3R,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-aminoethyl(hydroxy)phosphoryl]oxymethyl]-2-[(2R,3S,4R,5R,6R)-6-[(E,2R,3S)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acid

Also Known As: Sgl-II|Diphosphonopentaosylceramide|Bis(2-aminoethylphosphono)pentaoside|Aminophosphonoglycophospholipid sgl II|3-Omegal 1-3GalNAc 1-3(6'-O-(2-aminoethylphosphonyl)gal 1-2)(2-aminoethylphosphonyl-6)gal 1-4Glc 1-1Cer|[(2R,3R,4S,5R,6R)-6-[(2S,3R,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[2-aminoethyl(hydroxy)phosphoryl]oxymethyl]-2-[(2R,3S,4R,5R,6R)-6-[(E,2R,3S)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acid|[(2r,3s,5r,6s)-4-[(2r,3r,4r,5r,6r)-3-acetamido-4-[(2r,3r,4s,5s,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2r,3r,4s,5r,6r)-6-[(2-aminoethyl-hydroxyphosphoryl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(2r,3s,4r,5r,6r)-6-[(e,2r,3s)-2-(heptadecanoylamino)-3-hydroxyheptadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methoxy-(2-aminoethyl)phosphinic acid

Molecular Formula	C71H134N4O32P2
Molecular Weight	1616.8457 g/mol
LogP	-0.1813
Topological Polar Surface Area	567.82 Ų
Hydrogen Bond Donors	19
Hydrogen Bond Acceptors	32
Rotatable Bonds	55
Exact Mass	1616.8457
Monoisotopic Mass	1616.8457
Heavy Atoms	109
Complexity	2606.5974

Chemical Identifiers

CAS Number	103147-89-3
SMILES	CCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H](C([C@H]([C@H](O2)COP(=O)(CCN)O)O)O[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)OC)O)NC(=O)C)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)COP(=O)(CCN)O)O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCC)O