(2S)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-bis(oxidanylidene)-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid

Systemtic Name: (2S)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-bis(oxidanylidene)-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid Openeye Name: (2S)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid CAS Name: (2S)-2-[(9aR)-9a-methyl-2,9-dioxo-3-(1-oxooctyl)-6-[(E)-prop-1-enyl]-7-furo[3,2-g]isoquinolinyl]propanoic acid IUPAC Name: (2S)-2-[(9aR)-9a-methyl-3-octanoyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid Traditional Name: (2S)-2-[(9aR)-3-caprylyl-2,9-diketo-9a-methyl-6-[(E)-prop-1-enyl]fur[3,2-g]isoquinolin-7-yl]propionic acid Formula: C26H31NO6 MolecularWeight: 453.52744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)C(C)C(=O)O)C=CC

Isomeric SMILES

CCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)[C@@]2(OC1=O)C)[C@@H](C)C(=O)O)/C=C/C

InChI

InChI=1S/C26H31NO6/c1-5-7-8-9-10-12-21(28)22-20-14-17-13-18(11-6-2)27(16(3)24(30)31)15-19(17)23(29)26(20,4)33-25(22)32/h6,11,13-16H,5,7-10,12H2,1-4H3,(H,30,31)/b11-6+/t16-,26+/m0/s1