methyl 3,5-bis[2-[[3,5-bis[2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]carbamothioylamino]ethoxy]phenyl]carbonylamino]ethoxy]benzoate

Systemtic Name: methyl 3,5-bis[2-[[3,5-bis[2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]carbamothioylamino]ethoxy]phenyl]carbonylamino]ethoxy]benzoate Openeye Name: methyl 3,5-bis[2-[[3,5-bis[2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]carbamothioylamino]ethoxy]benzoyl]amino]ethoxy]benzoate CAS Name: 3,5-bis[2-[[[3,5-bis[2-[[[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]amino]-sulfanylidenemethyl]amino]ethoxy]phenyl]-oxomethyl]amino]ethoxy]benzoic acid methyl ester IUPAC Name: methyl 3,5-bis[2-[[3,5-bis[2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamothioylamino]ethoxy]benzoyl]amino]ethoxy]benzoate Traditional Name: 3,5-bis[2-[[3,5-bis[2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]thiocarbamoylamino]ethoxy]benzoyl]amino]ethoxy]benzoic acid methyl ester Formula: C86H130N10O50S4 MolecularWeight: 2232.2494

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)OCCNC(=O)C2=CC(=CC(=C2)OCCNC(=S)NC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)OCCNC(=S)NC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)OCCNC(=O)C7=CC(=CC(=C7)OCCNC(=S)NC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)O)OCCNC(=S)NC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)OCCNC(=O)C2=CC(=CC(=C2)OCCNC(=S)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)OCCNC(=S)N[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)OCCNC(=O)C7=CC(=CC(=C7)OCCNC(=S)N[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)OCCNC(=S)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O

InChI

InChI=1S/C86H130N10O50S4/c1-128-78(127)33-18-38(129-8-2-87-72(125)31-14-34(131-10-4-89-83(147)93-74-60(117)56(113)68(44(27-101)135-74)143-79-64(121)52(109)48(105)40(23-97)139-79)20-35(15-31)132-11-5-90-84(148)94-75-61(118)57(114)69(45(28-102)136-75)144-80-65(122)53(110)49(106)41(24-98)140-80)22-39(19-33)130-9-3-88-73(126)32-16-36(133-12-6-91-85(149)95-76-62(119)58(115)70(46(29-103)137-76)145-81-66(123)54(111)50(107)42(25-99)141-81)21-37(17-32)134-13-7-92-86(150)96-77-63(120)59(116)71(47(30-104)138-77)146-82-67(124)55(112)51(108)43(26-100)142-82/h14-22,40-71,74-77,79-82,97-124H,2-13,23-30H2,1H3,(H,87,125)(H,88,126)(H2,89,93,147)(H2,90,94,148)(H2,91,95,149)(H2,92,96,150)/t40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-,77-,79+,80+,81+,82+/m1/s1