tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate

Systemtic Name: tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate Openeye Name: tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate CAS Name: tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate IUPAC Name: tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate Traditional Name: tricalcium 14-thiabicyclo[25.4.0]hentriaconta-1(27),28,30-trien-28-olate dicarbonate Formula: C62H102Ca3O8S2 MolecularWeight: 1159.83248

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCCSCCCCCCCCCCCCC2=C(CCCCC1)C=CC=C2[O-].C1CCCCCCSCCCCCCCCCCCCC2=C(CCCCC1)C=CC=C2[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1CCCCCCSCCCCCCCCCCCCC2=C(CCCCC1)C=CC=C2[O-].C1CCCCCCSCCCCCCCCCCCCC2=C(CCCCC1)C=CC=C2[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C30H52OS.2CH2O3.3Ca/c2*31-30-25-21-23-28-22-17-13-9-5-1-3-7-11-15-19-26-32-27-20-16-12-8-4-2-6-10-14-18-24-29(28)30;2*2-1(3)4;;;/h2*21,23,25,31H,1-20,22,24,26-27H2;2*(H2,2,3,4);;;/q;;;;3*+2/p-6