Hydrochloric Acid → 48-[3-(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

HRID 2345417Notes

Reaction equation

HRID 2345417 reaction equation
[CH2:120]1[CH2:121][CH2:122][CH:123]([N:124]=[C:125]=[N:126][CH:127]2[CH2:128][CH2:129][CH2:130][CH2:131][CH2:132]2)[CH2:133][CH2:134]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:8][NH:9][CH:10]([CH2:11][CH:12]([CH3:13])[CH3:14])[C:15](=[O:16])[NH:17][CH:18]1[CH:19]([OH:20])[c:21]2[cH:22][cH:23][c:24]([c:106]([Cl:107])[cH:108]2)[O:25][c:26]2[cH:27][c:28]3[cH:29][c:30]([c:83]2[O:84][CH:85]2[O:86][CH:87]([CH2:88][OH:89])[CH:90]([OH:91])[CH:92]([OH:93])[CH:94]2[O:95][CH:96]2[CH2:97][C:98]([CH3:99])([NH2:100])[CH:101]([OH:102])[CH:103]([CH3:104])[O:105]2)[O:31][c:32]2[cH:33][cH:34][c:35]([cH:36][c:37]2[Cl:38])[CH:39]([OH:40])[CH:41]2[NH:42][C:43](=[O:44])[CH:45]([NH:46][C:47](=[O:48])[CH:49]3[NH:50][C:51](=[O:52])[CH:53]([CH2:54][C:55]([NH2:56])=[O:57])[NH:58][C:59]1=[O:60])[c:61]1[cH:62][cH:63][c:64]([OH:65])[c:66]([cH:67]1)-[c:68]1[c:69]([OH:70])[cH:71][c:72]([OH:73])[cH:74][c:75]1[CH:76]([C:80]([OH:81])=[O:82])[NH:77][C:78]2=[O:79].[ClH:109].[O:135]=[CH:136][N:137]([CH3:138])[CH3:139].[OH:110][N:111]1[c:112]2[cH:113][cH:114][cH:115][cH:116][c:117]2[S:118][CH2:119]1>>[CH3:8][NH:9][CH:10]([CH2:11][CH:12]([CH3:13])[CH3:14])[C:15](=[O:16])[NH:17][CH:18]1[CH:19]([OH:20])[c:21]2[cH:22][cH:23][c:24]([c:106]([Cl:107])[cH:108]2)[O:25][c:26]2[cH:27][c:28]3[cH:29][c:30]([c:83]2[O:84][CH:85]2[O:86][CH:87]([CH2:88][OH:89])[CH:90]([OH:91])[CH:92]([OH:93])[CH:94]2[O:95][CH:96]2[CH2:97][C:98]([CH3:99])([NH2:100])[CH:101]([OH:102])[CH:103]([CH3:104])[O:105]2)[O:31][c:32]2[cH:33][cH:34][c:35]([cH:36][c:37]2[Cl:38])[CH:39]([OH:40])[CH:41]2[NH:42][C:43](=[O:44])[CH:45]([NH:46][C:47](=[O:48])[CH:49]3[NH:50][C:51](=[O:52])[CH:53]([CH2:54][C:55]([NH2:56])=[O:57])[NH:58][C:59]1=[O:60])[c:61]1[cH:62][cH:63][c:64]([OH:65])[c:66]([cH:67]1)-[c:68]1[c:69]([OH:70])[cH:71][c:72]([OH:73])[cH:74][c:75]1[CH:76]([C:80](=[O:81])[OH:82])[NH:77][C:78]2=[O:79]

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 565148-[3-(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acidHCID 6228DimethylformamideHCID 8471TriethylamineHCID 10868DicyclohexylcarbodiimideHCID 15176256N-hydroxybenzothiazole

Product 1

HCID 565148-[3-(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Sources & evidence

ORD record
ord-2362870da19f441889018500d244b10d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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