heptasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-phenylmethoxy-6-propan-2-yloxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4-phenylmethoxy-5-sulfonatooxy-oxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-bis(phenylmethoxy)-5-sulfonatooxy-oxane-2-carboxylate

Systemtic Name: heptasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-phenylmethoxy-6-propan-2-yloxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4-phenylmethoxy-5-sulfonatooxy-oxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-bis(phenylmethoxy)-5-sulfonatooxy-oxane-2-carboxylate Openeye Name: heptasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-benzyloxy-6-isopropoxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-4-benzyloxy-2-carboxylato-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-5-azido-4-benzyloxy-2-(benzyloxymethyl)tetrahydropyran-3-yl]oxy-4,5-dibenzyloxy-2-carboxylato-tetrahydropyran-3-yl]oxy-5-azido-4-benzyloxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-3,4-dibenzyloxy-5-sulfonatooxy-tetrahydropyran- CAS Name: heptasodium (2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-4-phenylmethoxy-6-propan-2-yloxy-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-2-carboxylato-4-phenylmethoxy-5-sulfonatooxy-3-oxanyl]oxy]-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-3-oxanyl]oxy]-2-carboxylato-4,5-bis(phenylmethoxy)-3-oxanyl]oxy]-5-azido-4-phenylmethoxy-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-3,4-bis(phenylmethoxy)-5-sulfonatooxy-2-oxanecarboxylate IUPAC Name: heptasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-phenylmethoxy-6-propan-2-yloxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4-phenylmethoxy-5-sulfonatooxyoxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-azido-4-phenylmethoxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-bis(phenylmethoxy)-5-sulfonatooxyoxane-2-carboxylate Traditional Name: heptasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoxy-6-isopropoxy-2-(sulfatomethyl)tetrahydropyran-3-yl]oxy-4-benzoxy-2-carboxylato-5-sulfato-tetrahydropyran-3-yl]oxy-5-azido-4-benzoxy-2-(benzoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dibenzoxy-2-carboxylato-tetrahydropyran-3-yl]oxy-5-azido-4-benzoxy-2-(sulfatomethyl)tetrahydropyran-3-yl]oxy-3,4-dibenzoxy-5-sulfato-tetrahydropyran-2-carboxylate Formula: C104H110N7Na7O44S4 MolecularWeight: 2451.19509

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])OC3C(C(C(C(O3)COCC4=CC=CC=C4)OC5C(C(C(C(O5)C(=O)[O-])OC6C(C(C(C(O6)COS(=O)(=O)[O-])OC7C(C(C(C(O7)C(=O)[O-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)OS(=O)(=O)[O-])OCC1=CC=CC=C1)N=[N+]=[N-])OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)N=[N+]=[N-])OCC1=CC=CC=C1)OS(=O)(=O)[O-])OCC1=CC=CC=C1)NC(=O)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)C(=O)[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COS(=O)(=O)[O-])O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)C(=O)[O-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)OS(=O)(=O)[O-])OCC1=CC=CC=C1)N=[N+]=[N-])OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)N=[N+]=[N-])OCC1=CC=CC=C1)OS(=O)(=O)[O-])OCC1=CC=CC=C1)NC(=O)C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C104H117N7O44S4.7Na/c1-61(2)142-99-75(107-62(3)112)81(132-50-64-33-15-5-16-34-64)79(73(144-99)59-140-156(119,120)121)147-104-95(155-159(128,129)130)87(138-56-70-45-27-11-28-46-70)89(92(153-104)98(117)118)150-100-76(108-110-105)82(133-51-65-35-17-6-18-36-65)78(72(143-100)58-131-49-63-31-13-4-14-32-63)146-102-93(139-57-71-47-29-12-30-48-71)86(137-55-69-43-25-10-26-44-69)88(91(152-102)97(115)116)149-101-77(109-111-106)83(134-52-66-37-19-7-20-38-66)80(74(145-101)60-141-157(122,123)124)148-103-94(154-158(125,126)127)85(136-54-68-41-23-9-24-42-68)84(90(151-103)96(113)114)135-53-67-39-21-8-22-40-67;;;;;;;/h4-48,61,72-95,99-104H,49-60H2,1-3H3,(H,107,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130);;;;;;;/q;7*+1/p-7/t72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,94-,95-,99+,100-,101-,102-,103-,104-;;;;;;;/m1......./s1