azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-methoxycarbonyl-thiophen-3-yl)-2-(octadecanoylamino)-3-oxidanyl-pent-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate

Systemtic Name: azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-methoxycarbonyl-thiophen-3-yl)-2-(octadecanoylamino)-3-oxidanyl-pent-4-enoxy]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3-oxidanyl-oxan-4-yl]oxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate Openeye Name: ammonium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-methoxycarbonyl-3-thienyl)-3-hydroxy-2-(octadecanoylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carbox CAS Name: ammonium (2S,4S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-methoxycarbonyl-3-thiophenyl)-3-hydroxy-2-(1-oxooctadecylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate IUPAC Name: azanium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-methoxycarbonylthiophen-3-yl)-3-hydroxy-2-(octadecanoylamino)pent-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate Traditional Name: ammonium (2S,4S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-methylol-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-5-(5-tert-butyl-2-carbomethoxy-3-thienyl)-3-hydroxy-2-stearamido-pent-4-enoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate Formula: C70H120N4O33S MolecularWeight: 1577.7738

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)C(C=CC6=C(SC(=C6)C(C)(C)C)C(=O)OC)O.[NH4+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=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[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)O)O)NC(=O)C)O[C@@]5(C[C@@H](C(C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/C6=C(SC(=C6)C(C)(C)C)C(=O)OC)O.[NH4+]

InChI

InChI=1S/C70H117N3O33S.H3N/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(84)73-37(38(81)25-24-36-26-45(69(4,5)6)107-62(36)63(93)96-7)33-97-65-55(91)53(89)57(43(31-77)100-65)102-67-56(92)61(106-70(68(94)95)27-39(82)47(71-34(2)79)60(105-70)49(85)40(83)28-74)58(44(32-78)101-67)103-64-48(72-35(3)80)59(51(87)42(30-76)98-64)104-66-54(90)52(88)50(86)41(29-75)99-66;/h24-26,37-44,47-61,64-67,74-78,81-83,85-92H,8-23,27-33H2,1-7H3,(H,71,79)(H,72,80)(H,73,84)(H,94,95);1H3/b25-24+;/t37-,38+,39-,40+,41+,42+,43+,44+,47?,48+,49+,50-,51-,52-,53+,54+,55+,56+,57+,58-,59+,60?,61+,64-,65+,66-,67-,70-;/m0./s1