(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-bis(oxidanyl)-2-sulfooxy-propyl]-2-[[(2R,3S,4S,5R,6R)-6-[(E,2S,3R)-15-methyl-3-oxidanyl-2-[[(2R)-2-oxidanyloctadecanoyl]amino]hexadec-4-enoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-oxane-2-carboxylic acid

Systemtic Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-bis(oxidanyl)-2-sulfooxy-propyl]-2-[[(2R,3S,4S,5R,6R)-6-[(E,2S,3R)-15-methyl-3-oxidanyl-2-[[(2R)-2-oxidanyloctadecanoyl]amino]hexadec-4-enoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-oxane-2-carboxylic acid Openeye Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-dihydroxy-2-sulfooxy-propyl]-4-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxyoctadecanoyl]amino]-15-methyl-hexadec-4-enoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid CAS Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-dihydroxy-2-sulfooxypropyl]-4-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-1-oxooctadecyl]amino]-15-methylhexadec-4-enoxy]-2-oxanyl]methoxy]-2-oxanecarboxylic acid IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-dihydroxy-2-sulfooxypropyl]-4-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxyoctadecanoyl]amino]-15-methylhexadec-4-enoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid Traditional Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,3-dihydroxy-2-sulfoxy-propyl]-4-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxyoctadecanoyl]amino]-15-methyl-hexadec-4-enoxy]tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid Formula: C52H96N2O20S MolecularWeight: 1101.38504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)OS(=O)(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCC(C)C)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)OS(=O)(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O

InChI

InChI=1S/C52H96N2O20S/c1-5-6-7-8-9-10-11-12-13-14-17-21-24-27-30-39(58)49(64)54-37(38(57)29-26-23-20-18-15-16-19-22-25-28-35(2)3)33-70-50-47(63)46(62)44(60)42(72-50)34-71-52(51(65)66)31-40(59)43(53-36(4)56)48(73-52)45(61)41(32-55)74-75(67,68)69/h26,29,35,37-48,50,55,57-63H,5-25,27-28,30-34H2,1-4H3,(H,53,56)(H,54,64)(H,65,66)(H,67,68,69)/b29-26+/t37-,38+,39+,40-,41+,42+,43+,44+,45+,46-,47+,48+,50+,52+/m0/s1