(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149950)

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CHEBI:149950 - (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

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ChEBI ID	CHEBI:149950
ChEBI Name	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
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Formula	C93H103Cl2N11O29S2
Net Charge	0
Average Mass	1973.935
Monoisotopic Mass	1971.57416
SMILES	[H][C@@]12Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@]([H])(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@]3([H])NC(=O)[C@]([H])(NC(O)[C@]4([H])NC(=O)[C@@]([H])(NC1=O)c1cc(O)cc(c1)Oc1cc(ccc1O)C(n1cc(COCCOCCOCCOCCN4C(=O)C(SCCCCCC)=C(SCCCCCC)C4=O)nn1)C(=O)N2)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
InChI	InChI=1S/C93H103Cl2N11O29S2/c1-4-6-8-10-28-136-82-83(137-29-11-9-7-5-2)91(124)105(90(82)123)20-21-127-22-23-128-24-25-129-26-27-130-44-52-42-106(104-103-52)77-48-14-17-62(112)66(36-48)131-55-33-50(32-53(109)39-55)72-86(119)100-73-51-37-67(132-64-18-12-46(30-58(64)94)31-60(84(117)98-72)97-89(77)122)78(114)68(38-51)133-65-19-15-49(35-59(65)95)81(135-93-75(96-45(3)108)80(116)79(115)69(43-107)134-93)76-88(121)101-74(92(125)126)57-40-54(110)41-63(113)70(57)56-34-47(13-16-61(56)111)71(85(118)102-76)99-87(73)120/h12-19,30,32-42,60,69,71-77,79-81,87,93,99,107,109-116,120H,4-11,20-29,31,43-44H2,1-3H3,(H,96,108)(H,97,122)(H,98,117)(H,100,119)(H,101,121)(H,102,118)(H,125,126)/t60-,69-,71-,72+,73-,74-,75-,76-,77?,79-,80-,81-,87?,93+/m1/s1
InChIKey	XDYRRRTXTKHWRJ-HHSWPYLPSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	anticoronaviral agent Any antiviral agent which inhibits the activity of coronaviruses.

ChEBI Ontology

Outgoing Relation(s)
	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149950) has role anticoronaviral agent (CHEBI:149553)
	(1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(hexylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid (CHEBI:149950) is a oligopeptide (CHEBI:25676)