(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-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:149948)

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CHEBI:149948 - (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-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:149948
ChEBI Name	(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-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	C78H84Cl2N8O25S
Net Charge	0
Average Mass	1636.534
Monoisotopic Mass	1634.46454
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@@H](NS(=O)(=O)CCCCCCCCCCCC)C(=O)N2)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
InChI	InChI=1S/C78H84Cl2N8O25S/c1-3-4-5-6-7-8-9-10-11-12-21-114(107,108)88-63-38-15-18-51(94)55(28-38)109-44-25-40(24-42(91)31-44)61-73(101)85-62-41-29-56(110-53-19-13-36(22-47(53)79)23-49(71(99)83-61)82-75(63)103)67(96)57(30-41)111-54-20-16-39(27-48(54)80)70(113-78-65(81-35(2)90)69(98)68(97)58(34-89)112-78)66-76(104)86-64(77(105)106)46-32-43(92)33-52(95)59(46)45-26-37(14-17-50(45)93)60(72(100)87-66)84-74(62)102/h13-20,22,24-33,49,58,60-66,68-70,74,78,84,88-89,91-98,102H,3-12,21,23,34H2,1-2H3,(H,81,90)(H,82,103)(H,83,99)(H,85,101)(H,86,104)(H,87,100)(H,105,106)/t49-,58-,60-,61+,62-,63-,64-,65-,66-,68-,69-,70-,74?,78+/m1/s1
InChIKey	NVRVLKHIKRWYIY-DDXPPTHOSA-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,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-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:149948) has role anticoronaviral agent (CHEBI:149553)
	(1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-22-(dodecylsulfonylamino)-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:149948) is a oligopeptide (CHEBI:25676)