5-[2-[[3-hexadecanoyloxy-2-(13-prop-2-enoyloxytridecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxyethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoate

Systemtic Name: 5-[2-[[3-hexadecanoyloxy-2-(13-prop-2-enoyloxytridecanoyloxy)propoxy]-oxidanidyl-phosphoryl]oxyethylcarbamothioylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoate Openeye Name: 5-[2-[[3-hexadecanoyloxy-2-(13-prop-2-enoyloxytridecanoyloxy)propoxy]-oxido-phosphoryl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoate CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-5-[[[2-[oxido-[3-(1-oxohexadecoxy)-2-[1-oxo-13-(1-oxoprop-2-enoxy)tridecoxy]propoxy]phosphoryl]oxyethylamino]-sulfanylidenemethyl]amino]benzoate IUPAC Name: 5-[2-[[3-hexadecanoyloxy-2-(13-prop-2-enoyloxytridecanoyloxy)propoxy]-oxidophosphoryl]oxyethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate Traditional Name: 5-[2-[[2-(13-acryloyloxytridecanoyloxy)-3-hexadecanoyloxy-propoxy]-oxido-phosphoryl]oxyethylthiocarbamoylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoate Formula: C58H79N2O15PS-2 MolecularWeight: 1107.291021

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)[O-])OC(=O)CCCCCCCCCCCCOC(=O)C=C

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)[O-])OC(=O)CCCCCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C58H81N2O15PS/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-54(64)71-41-46(74-55(65)28-25-22-19-16-13-14-17-20-23-26-36-70-53(63)4-2)42-73-76(68,69)72-37-35-59-58(77)60-43-29-32-47(50(38-43)57(66)67)56-48-33-30-44(61)39-51(48)75-52-40-45(62)31-34-49(52)56/h4,29-34,38-40,46,61H,2-3,5-28,35-37,41-42H2,1H3,(H,66,67)(H,68,69)(H2,59,60,77)/p-2