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calcium 6-methylsulfanyl-5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

calcium 6-methylsulfanyl-5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

Systemtic Name:calcium 6-methylsulfanyl-5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
Openeye Name:calcium 5-benzoyl-6-methylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CAS Name:calcium 5-benzoyl-6-(methylthio)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
IUPAC Name:calcium 5-benzoyl-6-methylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
Traditional Name:calcium 5-benzoyl-6-(methylthio)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
Formula: C32H28CaN2O6S2
MolecularWeight: 640.78252
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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(N2CCC(C2=C1)C(=O)[O-])C(=O)C3=CC=CC=C3.CSC1=C(N2CCC(C2=C1)C(=O)[O-])C(=O)C3=CC=CC=C3.[Ca+2]


Isomeric SMILES

CSC1=C(N2CCC(C2=C1)C(=O)[O-])C(=O)C3=CC=CC=C3.CSC1=C(N2CCC(C2=C1)C(=O)[O-])C(=O)C3=CC=CC=C3.[Ca+2]


InChI

InChI=1S/2C16H15NO3S.Ca/c2*1-21-13-9-12-11(16(19)20)7-8-17(12)14(13)15(18)10-5-3-2-4-6-10;/h2*2-6,9,11H,7-8H2,1H3,(H,19,20);/q;;+2/p-2


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