calcium 4-(8-methoxy-11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)-4-oxidanylidene-butanoate

Systemtic Name: calcium 4-(8-methoxy-11-oxidanylidene-6H-benzo[c][1]benzothiepin-3-yl)-4-oxidanylidene-butanoate Openeye Name: calcium 4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxo-butanoate CAS Name: calcium 4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate IUPAC Name: calcium 4-(8-methoxy-11-oxo-6H-benzo[c][1]benzothiepin-3-yl)-4-oxobutanoate Traditional Name: calcium 4-keto-4-(11-keto-8-methoxy-6H-benzo[c][1]benzothiepin-3-yl)butyrate Formula: C38H30CaO10S2 MolecularWeight: 750.8468

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3)C(=O)CCC(=O)[O-])SC2.COC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3)C(=O)CCC(=O)[O-])SC2.[Ca+2]

Isomeric SMILES

COC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3)C(=O)CCC(=O)[O-])SC2.COC1=CC2=C(C=C1)C(=O)C3=C(C=C(C=C3)C(=O)CCC(=O)[O-])SC2.[Ca+2]

InChI

InChI=1S/2C19H16O5S.Ca/c2*1-24-13-3-5-14-12(8-13)10-25-17-9-11(2-4-15(17)19(14)23)16(20)6-7-18(21)22;/h2*2-5,8-9H,6-7,10H2,1H3,(H,21,22);/q;;+2/p-2