[(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aS)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-7-sulfooxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate

Systemtic Name: [(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aS)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-7-sulfooxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate Openeye Name: [(E,1R)-1-[(1S)-2-[[(3aS,4R,6R,7R,7aS)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-7-sulfooxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1-(hexadecanoylamino)ethyl]hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aS)-4-[(2,2-dimethyl-1-oxopropoxy)methyl]-2,2-dimethyl-7-sulfooxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(1-oxohexadecylamino)octadec-4-en-3-yl] ester IUPAC Name: [(E,2S,3R)-1-[[(3aS,4R,6R,7R,7aS)-4-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-7-sulfooxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-(hexadecanoylamino)octadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E,1R)-1-[(1S)-2-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-4-(pivaloyloxymethyl)-7-sulfoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-1-palmitamido-ethyl]hexadec-2-enyl] ester Formula: C55H93NO13S MolecularWeight: 1008.39082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC(COC1C(C2C(C(O1)COC(=O)C(C)(C)C)OC(O2)(C)C)OS(=O)(=O)O)C(C=CCCCCCCCCCCCCC)OC(=O)C3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@@H]2[C@H]([C@H](O1)COC(=O)C(C)(C)C)OC(O2)(C)C)OS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C55H93NO13S/c1-8-10-12-14-16-18-20-22-24-26-28-30-35-39-45(65-51(58)43-37-33-32-34-38-43)44(56-47(57)40-36-31-29-27-25-23-21-19-17-15-13-11-9-2)41-63-52-50(69-70(60,61)62)49-48(67-55(6,7)68-49)46(66-52)42-64-53(59)54(3,4)5/h32-35,37-39,44-46,48-50,52H,8-31,36,40-42H2,1-7H3,(H,56,57)(H,60,61,62)/b39-35+/t44-,45+,46+,48-,49-,50+,52+/m0/s1