CHEBI:107331 - [(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone

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ChEBI Name [(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone
ChEBI ID CHEBI:107331
Stars This entity has been manually annotated by a third party.
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Formula C33H34N2O4S
Net Charge 0
Average Mass 554.701
Monoisotopic Mass 554.22393
InChI InChI=1S/C33H34N2O4S/c36-21-25-10-12-26(13-11-25)22-38-32-19-27(29-23-40-31-9-5-4-8-28(29)31)18-30(39-32)33(37)35-16-14-34(15-17-35)20-24-6-2-1-3-7-24/h1-13,18,23,27,32,36H,14-17,19-22H2/t27-,32+/m1/s1
InChIKey PTTHOVHGPPERMY-ZUKKLESISA-N
SMILES C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=C[C@H](C[C@H](O3)OCC4=CC=C(C=C4)CO)C5=CSC6=CC=CC=C65
ChEBI Ontology
Outgoing [(2S,4S)-4-(1-benzothiophen-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone (CHEBI:107331) is a 1-benzothiophenes (CHEBI:38836)
Manual Xref Database
LSM-18685 LINCS
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