[4-butanoyloxy-2-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-oxidanylidene-4-phenylmethoxy-but-2-en-2-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxy-oxan-3-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxy-oxan-3-yl]oxy-5-oxidanyl-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

Systemtic Name: [4-butanoyloxy-2-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-oxidanylidene-4-phenylmethoxy-but-2-en-2-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxy-oxan-3-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxy-oxan-3-yl]oxy-5-oxidanyl-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid Openeye Name: [2-[(E)-3-benzyloxy-1-(butanoyloxymethyl)-3-oxo-prop-1-enoxy]-5-[6-benzyloxycarbonyl-5-[5-[6-benzyloxycarbonyl-4-butanoyloxy-5-[4-butanoyloxy-5-hydroxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-3-sulfooxy-tetrahydropyran-2-yl]oxy-4-butanoyloxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4-butanoyloxy-3-sulfooxy-tetrahydropyran-2-yl]oxy-4-butanoyloxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid CAS Name: [5-hydroxy-4-(1-oxobutoxy)-2-[[4-(1-oxobutoxy)-6-[[4-(1-oxobutoxy)-6-[[4-(1-oxobutoxy)-6-[[4-(1-oxobutoxy)-6-[(E)-4-oxo-1-(1-oxobutoxy)-4-phenylmethoxybut-2-en-2-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)-3-oxanyl]oxy]-2-phenylmethoxycarbonyl-5-sulfooxy-3-oxanyl]oxy]-5-(sulfoamino)-2-(sulfooxymethyl)-3-oxanyl]oxy]-2-phenylmethoxycarbonyl-5-sulfooxy-3-oxanyl]oxy]-6-(sulfooxymethyl)-3-oxanyl]sulfamic acid IUPAC Name: [4-butanoyloxy-2-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[4-butanoyloxy-6-[(E)-1-butanoyloxy-4-oxo-4-phenylmethoxybut-2-en-2-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyl-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid Traditional Name: [2-[(E)-3-benzoxy-1-(butyryloxymethyl)-3-keto-prop-1-enoxy]-4-butyryloxy-5-[4-butyryloxy-5-[4-butyryloxy-5-[4-butyryloxy-5-[4-butyryloxy-5-hydroxy-3-(sulfoamino)-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-6-carbobenzoxy-3-sulfoxy-tetrahydropyran-2-yl]oxy-3-(sulfoamino)-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-6-carbobenzoxy-3-sulfoxy-tetrahydropyran-2-yl]oxy-6-(sulfoxymethyl)tetrahydropyran-3-yl]sulfamic acid Formula: C79H109N3O58S8 MolecularWeight: 2285.21606

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OCC(=CC(=O)OCC1=CC=CC=C1)OC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)OCC4=CC=CC=C4)OC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)OCC7=CC=CC=C7)OC8C(C(C(C(O8)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

Isomeric SMILES

CCCC(=O)OC/C(=C\C(=O)OCC1=CC=CC=C1)/OC2C(C(C(C(O2)COS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)OCC4=CC=CC=C4)OC5C(C(C(C(O5)COS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)OCC7=CC=CC=C7)OC8C(C(C(C(O8)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

InChI

InChI=1S/C79H109N3O58S8/c1-7-22-49(83)118-38-45(34-55(89)117-35-42-28-16-13-17-29-42)124-75-57(81-142(96,97)98)63(129-51(85)24-9-3)60(47(126-75)40-122-145(105,106)107)133-78-72(140-148(114,115)116)68(132-54(88)27-12-6)66(70(138-78)74(92)120-37-44-32-20-15-21-33-44)136-77-58(82-143(99,100)101)64(130-52(86)25-10-4)61(48(127-77)41-123-146(108,109)110)134-79-71(139-147(111,112)113)67(131-53(87)26-11-5)65(69(137-79)73(91)119-36-43-30-18-14-19-31-43)135-76-56(80-141(93,94)95)62(128-50(84)23-8-2)59(90)46(125-76)39-121-144(102,103)104/h13-21,28-34,46-48,56-72,75-82,90H,7-12,22-27,35-41H2,1-6H3,(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)/b45-34+