calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanoate

Systemtic Name: calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)ethanoate Openeye Name: calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate CAS Name: calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate IUPAC Name: calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate Traditional Name: calcium 2-(5,6-dihydrobenzo[b][1]benzothiepin-3-yl)acetate Formula: C32H26CaO4S2 MolecularWeight: 578.75444

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)CC(=O)[O-])SC3=CC=CC=C31.C1CC2=C(C=CC(=C2)CC(=O)[O-])SC3=CC=CC=C31.[Ca+2]

Isomeric SMILES

C1CC2=C(C=CC(=C2)CC(=O)[O-])SC3=CC=CC=C31.C1CC2=C(C=CC(=C2)CC(=O)[O-])SC3=CC=CC=C31.[Ca+2]

InChI

InChI=1S/2C16H14O2S.Ca/c2*17-16(18)10-11-5-8-15-13(9-11)7-6-12-3-1-2-4-14(12)19-15;/h2*1-5,8-9H,6-7,10H2,(H,17,18);/q;;+2/p-2