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CHEBI:94101 - (3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester

ChEBI IDCHEBI:94101
ChEBI Name(3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester
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Last Modified3 March 2016
DownloadsMolfile
FormulaC48H40N4O9S
Net Charge0
Average Mass848.934
Monoisotopic Mass848.25160
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)Nc1nc3ccccc3s1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C48H40N4O9S/c1-59-26-27-60-47(58)51-36-24-19-29(12-10-11-25-53)28-34(36)48(45(51)57)38(43(55)50-46-49-35-17-8-9-18-37(35)62-46)40-44(56)61-41(31-15-6-3-7-16-31)39(30-13-4-2-5-14-30)52(40)42(48)32-20-22-33(54)23-21-32/h2-9,13-24,28,38-42,53-54H,11,25-27H2,1H3,(H,49,50,55)/t38-,39-,40-,41+,42+,48-/m0/s1
InChIKeyUEOBAWISWUMQRS-ZIOZGJSESA-N
ChEBI Ontology
Outgoing Relation(s)
(3R,4S,6R,7R,8S,8aS)-8-[(1,3-benzothiazol-2-ylamino)-oxomethyl]-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]carboxylic acid 2-methoxyethyl ester (CHEBI:94101) is a stilbenoid (CHEBI:26776)
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