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CHEBI:94110 - 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester

ChEBI IDCHEBI:94110
ChEBI Name2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester
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Last Modified3 March 2016
DownloadsMolfile
FormulaC51H48N6O10
Net Charge0
Average Mass904.977
Monoisotopic Mass904.34319
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC
InChIInChI=1S/C51H48N6O10/c1-64-46(60)36(47(61)65-2)19-11-13-32-21-22-38-37(31-32)51(49(63)54-38)40(45(59)55-25-27-56(28-26-55)50-52-23-12-24-53-50)42-48(62)67-43(34-16-7-4-8-17-34)41(33-14-5-3-6-15-33)57(42)44(51)35-18-9-10-20-39(35)66-30-29-58/h3-10,12,14-18,20-24,31,36,40-44,58H,19,25-30H2,1-2H3,(H,54,63)/t40-,41-,42-,43+,44+,51-/m1/s1
InChIKeySIAMCPDTZJAYRI-XDWJUNQNSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-8'-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3',4'-diphenyl-5-spiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]yl]prop-2-ynyl]propanedioic acid dimethyl ester (CHEBI:94110) is a stilbenoid (CHEBI:26776)
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