[(E,6R,7S)-7-azanyl-6,8-bis(oxidanyl)oct-4-enyl] 4-pyren-1-ylbutanoate

Systemtic Name: [(E,6R,7S)-7-azanyl-6,8-bis(oxidanyl)oct-4-enyl] 4-pyren-1-ylbutanoate Openeye Name: [(E,6R,7S)-7-amino-6,8-dihydroxy-oct-4-enyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [(E,6R,7S)-7-amino-6,8-dihydroxyoct-4-enyl] ester IUPAC Name: [(E,6R,7S)-7-amino-6,8-dihydroxyoct-4-enyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [(E,6R,7S)-7-amino-6,8-dihydroxy-oct-4-enyl] ester Formula: C28H31NO4 MolecularWeight: 445.55004

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)OCCCC=CC(C(CO)N)O

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)OCCC/C=C/[C@H]([C@H](CO)N)O

InChI

InChI=1S/C28H31NO4/c29-24(18-30)25(31)9-2-1-3-17-33-26(32)10-5-6-19-11-12-22-14-13-20-7-4-8-21-15-16-23(19)28(22)27(20)21/h2,4,7-9,11-16,24-25,30-31H,1,3,5-6,10,17-18,29H2/b9-2+/t24-,25+/m0/s1