octasodium [4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-butoxy-4-oxidanylidene-but-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-oxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-oxan-3-yl]oxy-3-oxidanyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate

Systemtic Name: octasodium [4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-butoxy-4-oxidanylidene-but-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-oxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-oxan-3-yl]oxy-3-oxidanyl-5-(sulfonatoamino)oxan-2-yl]methyl sulfate Openeye Name: octasodium [4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-(butanoyloxymethyl)-3-butoxy-3-oxo-prop-1-enoxy]-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-3-hydroxy-5-(sulfonatoamino)tetrahydropyran-2-yl]methyl sulfate CAS Name: octasodium [6-[butoxy(oxo)methyl]-2-[[6-[[2-[butoxy(oxo)methyl]-6-[[6-[(E)-4-butoxy-4-oxo-1-(1-oxobutoxy)but-2-en-2-yl]oxy-4-(1-oxobutoxy)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-4-(1-oxobutoxy)-5-sulfonatooxy-3-oxanyl]oxy]-4-(1-oxobutoxy)-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-5-[[5-hydroxy-4-(1-oxobutoxy)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-(1-oxobutoxy)-3-oxanyl] sulfate IUPAC Name: octasodium [4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-butoxy-4-oxobut-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-butoxycarbonyl-5-sulfonatooxyoxan-3-yl]oxy-3-hydroxy-5-(sulfonatoamino)oxan-2-yl]methyl sulfate Traditional Name: octasodium [6-[(E)-3-butoxy-1-(butyryloxymethyl)-3-keto-prop-1-enoxy]-3-[6-butoxycarbonyl-5-[5-[6-butoxycarbonyl-4-butyryloxy-5-[4-butyryloxy-5-hydroxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-3-sulfato-tetrahydropyran-2-yl]oxy-4-butyryloxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-4-butyryloxy-3-sulfato-tetrahydropyran-2-yl]oxy-4-butyryloxy-5-(sulfonatoamino)tetrahydropyran-2-yl]methyl sulfate Formula: C70H107N3Na8O58S8 MolecularWeight: 2359.02204

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C=C(COC(=O)CCC)OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)OCCCC)OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)OCCCC)OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)OC(=O)CCC)NS(=O)(=O)[O-])OC(=O)CCC)OS(=O)(=O)[O-])OC(=O)CCC)NS(=O)(=O)[O-])OC(=O)CCC)OS(=O)(=O)[O-])OC(=O)CCC)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCOC(=O)/C=C(\COC(=O)CCC)/OC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)OCCCC)OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)OCCCC)OC5C(C(C(C(O5)COS(=O)(=O)[O-])O)OC(=O)CCC)NS(=O)(=O)[O-])OC(=O)CCC)OS(=O)(=O)[O-])OC(=O)CCC)NS(=O)(=O)[O-])OC(=O)CCC)OS(=O)(=O)[O-])OC(=O)CCC)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C70H115N3O58S8.8Na/c1-10-19-28-108-46(80)31-36(32-111-40(74)22-13-4)115-66-48(72-133(87,88)89)54(120-42(76)24-15-6)51(38(117-66)34-113-136(96,97)98)124-69-63(131-139(105,106)107)59(123-45(79)27-18-9)57(61(129-69)65(83)110-30-21-12-3)127-68-49(73-134(90,91)92)55(121-43(77)25-16-7)52(39(118-68)35-114-137(99,100)101)125-70-62(130-138(102,103)104)58(122-44(78)26-17-8)56(60(128-70)64(82)109-29-20-11-2)126-67-47(71-132(84,85)86)53(119-41(75)23-14-5)50(81)37(116-67)33-112-135(93,94)95;;;;;;;;/h31,37-39,47-63,66-73,81H,10-30,32-35H2,1-9H3,(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107);;;;;;;;/q;8*+1/p-8/b36-31+;;;;;;;;