5-[2-[[(3S,4S,5R)-3-(2-iodanylphenoxy)-5-[2-methoxyethyl(pentanoyl)amino]-4-oxidanyl-cyclohexen-1-yl]carbonylamino]ethoxycarbonylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[2-[[(3S,4S,5R)-3-(2-iodanylphenoxy)-5-[2-methoxyethyl(pentanoyl)amino]-4-oxidanyl-cyclohexen-1-yl]carbonylamino]ethoxycarbonylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[2-[[(3S,4S,5R)-4-hydroxy-3-(2-iodophenoxy)-5-[2-methoxyethyl(pentanoyl)amino]cyclohexene-1-carbonyl]amino]ethoxycarbonylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[2-[[[(3S,4S,5R)-4-hydroxy-3-(2-iodophenoxy)-5-[2-methoxyethyl(1-oxopentyl)amino]-1-cyclohexenyl]-oxomethyl]amino]ethoxy-oxomethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[2-[[(3S,4S,5R)-4-hydroxy-3-(2-iodophenoxy)-5-[2-methoxyethyl(pentanoyl)amino]cyclohexene-1-carbonyl]amino]ethoxycarbonylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[2-[[(3S,4S,5R)-4-hydroxy-3-(2-iodophenoxy)-5-[2-methoxyethyl(valeryl)amino]cyclohexene-1-carbonyl]amino]ethoxycarbonylamino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C44H44IN3O12 MolecularWeight: 933.73753

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)N(CCOC)C1CC(=CC(C1O)OC2=CC=CC=C2I)C(=O)NCCOC(=O)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

Isomeric SMILES

CCCCC(=O)N(CCOC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCOC(=O)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O

InChI

InChI=1S/C44H44IN3O12/c1-3-4-9-39(51)48(17-19-57-2)34-20-25(21-38(41(34)52)59-35-8-6-5-7-33(35)45)42(53)46-16-18-58-44(56)47-26-10-13-29(32(22-26)43(54)55)40-30-14-11-27(49)23-36(30)60-37-24-28(50)12-15-31(37)40/h5-8,10-15,21-24,34,38,41,49,52H,3-4,9,16-20H2,1-2H3,(H,46,53)(H,47,56)(H,54,55)/t34-,38+,41+/m1/s1