3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate

Systemtic Name: 3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate Openeye Name: 3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate CAS Name: 3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate IUPAC Name: 3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate Traditional Name: 3-[[(11Z)-11-ethyl-12-phenyl-6H-benzo[c][1]benzothiocin-3-yl]oxy]propane-1,2-diol hydrate Formula: C104H106O13S4 MolecularWeight: 1692.20664

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SCC3=CC=CC=C31)C4=CC=CC=C4.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SCC3=CC=CC=C31)C4=CC=CC=C4.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SCC3=CC=CC=C31)C4=CC=CC=C4.CCC1=C(C2=C(C=C(C=C2)OCC(CO)O)SCC3=CC=CC=C31)C4=CC=CC=C4.O

Isomeric SMILES

CC/C/1=C(/C2=C(SCC3=CC=CC=C13)C=C(C=C2)OCC(O)CO)\C4=CC=CC=C4.CC/C/1=C(/C2=C(SCC3=CC=CC=C13)C=C(C=C2)OCC(O)CO)\C4=CC=CC=C4.CC/C/1=C(/C2=C(SCC3=CC=CC=C13)C=C(C=C2)OCC(O)CO)\C4=CC=CC=C4.CC/C/1=C(/C2=C(SCC3=CC=CC=C13)C=C(C=C2)OCC(O)CO)\C4=CC=CC=C4.O

InChI

InChI=1S/4C26H26O3S.H2O/c4*1-2-22-23-11-7-6-10-19(23)17-30-25-14-21(29-16-20(28)15-27)12-13-24(25)26(22)18-8-4-3-5-9-18;/h4*3-14,20,27-28H,2,15-17H2,1H3;1H2/b4*26-22-;