sodium [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxidanylidene-nonoxy)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-3-chloranyl-2-[chloranyl(oxidanyl)methyl]-3,5-bis(oxidanyl)oxan-4-yl] sulfate

Systemtic Name: sodium [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxidanylidene-nonoxy)-4-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-3-chloranyl-2-[chloranyl(oxidanyl)methyl]-3,5-bis(oxidanyl)oxan-4-yl] sulfate Openeye Name: sodium [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxo-nonoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3-chloro-2-[chloro(hydroxy)methyl]-3,5-dihydroxy-tetrahydropyran-4-yl] sulfate CAS Name: sodium [(2R,3R,4R,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxononoxy)-4-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-3-chloro-2-[chloro(hydroxy)methyl]-3,5-dihydroxy-4-oxanyl] sulfate IUPAC Name: sodium [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3-chloro-2-[chloro(hydroxy)methyl]-3,5-dihydroxyoxan-4-yl] sulfate Traditional Name: sodium [(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(benzamidomethyl)-6-(9-keto-9-methoxy-nonoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-3-chloro-2-[chloro(hydroxy)methyl]-3,5-dihydroxy-tetrahydropyran-4-yl] sulfate Formula: C37H55Cl2N2NaO20S MolecularWeight: 973.79477

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(O)Cl)(O)Cl)OS(=O)(=O)[O-])O)CNC(=O)C4=CC=CC=C4)OCCCCCCCCC(=O)OC)NC(=O)C)O)O)O.[Na+]

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@]([C@H](O3)C(O)Cl)(O)Cl)OS(=O)(=O)[O-])O)CNC(=O)C4=CC=CC=C4)OCCCCCCCCC(=O)OC)NC(=O)C)O)O)O.[Na+]

InChI

InChI=1S/C37H56Cl2N2O20S.Na/c1-18-24(44)25(45)26(46)35(56-18)59-29-23(41-19(2)42)34(55-16-12-7-5-4-6-11-15-22(43)54-3)57-21(17-40-33(49)20-13-9-8-10-14-20)28(29)58-36-27(47)30(61-62(51,52)53)37(39,50)31(60-36)32(38)48;/h8-10,13-14,18,21,23-32,34-36,44-48,50H,4-7,11-12,15-17H2,1-3H3,(H,40,49)(H,41,42)(H,51,52,53);/q;+1/p-1/t18-,21+,23+,24+,25+,26-,27+,28+,29+,30+,31+,32?,34+,35-,36+,37+;/m0./s1