(Z)-[11-[[(E,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-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-6-(hydroxymethyl)-3-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-icos-4-en-2-yl]amino]-11-oxidanylidene-undecoxy]-(2-diazoniocyclopenta-2,4-dien-1-ylidene)methanolate

Systemtic Name: (Z)-[11-[[(E,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxy-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-6-(hydroxymethyl)-3-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-icos-4-en-2-yl]amino]-11-oxidanylidene-undecoxy]-(2-diazoniocyclopenta-2,4-dien-1-ylidene)methanolate Openeye Name: (Z)-[11-[[(E,2R)-1-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-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-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-nonadec-3-enyl]amino]-11-oxo-undecoxy]-(2-diazoniocyclope CAS Name: (Z)-[11-[[(E,3R)-1-[[(2R,3R,4R,5S,6R)-5-[[(2S,3R,4R,5S,6R)-4-[[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanyl]oxy]-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]-3-hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-hydroxyeicos-4-en-2-yl]amino]-11-oxoundecoxy]-(2-diazonio-1-cyclopenta-2,4-dienylidene)methanolate IUPAC Name: (Z)-[11-[[(E,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-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-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyicos-4-en-2-yl]amino]-11-oxoundecoxy]-(2-diazoniocyclopenta-2,4-dien-1-ylidene)methanolate Traditional Name: (Z)-[11-[[(E,2R)-1-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-yl]oxy-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-3-hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-nonadec-3-enyl]amino]-11-keto-undecoxy]-(2-diazoniocyclopenta-2,4-dien-1-ylidene)m Formula: C74H123N5O33 MolecularWeight: 1610.78212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC=CC(C(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)NC(=O)CCCCCCCCCCOC(=C6C=CC=C6[N+]#N)[O-])O

Isomeric SMILES

CCCCCCCCCCCCCCC/C=C/[C@H](C(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@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCO/C(=C\6/C=CC=C6[N+]#N)/[O-])O

InChI

InChI=1S/C74H123N5O33/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-30-45(87)44(78-52(90)31-25-22-19-16-17-20-23-26-32-102-68(99)42-28-27-29-43(42)79-75)39-103-70-61(97)59(95)63(50(37-83)106-70)108-72-62(98)67(112-74(73(100)101)33-46(88)53(76-40(2)85)66(111-74)55(91)47(89)34-80)64(51(38-84)107-72)109-69-54(77-41(3)86)65(57(93)49(36-82)104-69)110-71-60(96)58(94)56(92)48(35-81)105-71/h24,27-30,44-51,53-67,69-72,80-84,87-89,91-98H,4-23,25-26,31-39H2,1-3H3,(H4-,76,77,78,85,86,90,99,100,101)/b30-24+,68-42-/t44?,45-,46+,47-,48-,49-,50-,51-,53-,54-,55-,56+,57+,58+,59-,60-,61-,62-,63-,64+,65-,66-,67-,69+,70-,71+,72+,74+/m1/s1