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CHEBI:94082 - 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester

ChEBI IDCHEBI:94082
ChEBI Name2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester
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Last Modified3 March 2016
DownloadsMolfile
FormulaC50H49N3O13
Net Charge0
Average Mass899.950
Monoisotopic Mass899.32654
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C50H49N3O13/c1-5-25-51-44(55)39-41-47(58)66-42(33-16-10-7-11-17-33)40(32-14-8-6-9-15-32)53(41)43(34-20-22-35(23-21-34)64-27-26-54)50(39)37-30-31(13-12-18-36(45(56)62-3)46(57)63-4)19-24-38(37)52(48(50)59)49(60)65-29-28-61-2/h5-11,14-17,19-24,30,36,39-43,54H,1,18,25-29H2,2-4H3,(H,51,55)/t39-,40-,41-,42+,43+,50-/m0/s1
InChIKeyRGVMPEAPGDOWBX-IGEPHXAOSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[2-methoxyethoxy(oxo)methyl]-1,2'-dioxo-8-[oxo-(prop-2-enylamino)methyl]-3,4-diphenyl-5'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]prop-2-ynyl]propanedioic acid dimethyl ester (CHEBI:94082) is a stilbenoid (CHEBI:26776)
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