(2S,4S,5R,6S)-5-acetamido-2-[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(E,2S,3R)-2-(pentadecanoylamino)-3-(phenylcarbonyloxy)octadec-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

Systemtic Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(E,2S,3R)-2-(pentadecanoylamino)-3-(phenylcarbonyloxy)octadec-4-enoxy]oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid Openeye Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-3-benzoyloxy-2-(pentadecanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid CAS Name: (2S,4S,5R,6S)-5-acetamido-2-[[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-3-benzoyloxy-2-(1-oxopentadecylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylic acid IUPAC Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-3-benzoyloxy-2-(pentadecanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid Traditional Name: (2S,4S,5R,6S)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-3-benzoyloxy-2-(pentadecanoylamino)octadec-4-enoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid Formula: C63H106N2O22 MolecularWeight: 1243.51594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)OC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCCCCCCCCCCCC(=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@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C63H106N2O22/c1-4-6-8-10-12-14-16-18-19-21-23-25-30-34-46(82-59(78)42-32-28-27-29-33-42)43(65-49(72)35-31-26-24-22-20-17-15-13-11-9-7-5-2)40-81-60-54(76)53(75)56(48(39-68)84-60)85-61-55(77)58(52(74)47(38-67)83-61)87-63(62(79)80)36-44(70)50(64-41(3)69)57(86-63)51(73)45(71)37-66/h27-30,32-34,43-48,50-58,60-61,66-68,70-71,73-77H,4-26,31,35-40H2,1-3H3,(H,64,69)(H,65,72)(H,79,80)/b34-30+/t43-,44-,45+,46+,47+,48+,50+,51+,52-,53+,54+,55+,56+,57-,58-,60+,61+,63-/m0/s1