5-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]carbonylamino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 5-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]carbonylamino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 5-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 5-[[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrol-3-yl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 5-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]benzene-1,3-dicarboxylic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 5-[[2-(1-adamantylmethyl)-5-phenyl-1H-pyrrole-3-carbonyl]amino]isophthalic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C44H64N4O15 MolecularWeight: 888.99676

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CC4=C(C=C(N4)C5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

Isomeric SMILES

CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CC4=C(C=C(N4)C5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

InChI

InChI=1S/C30H30N2O5.2C7H17NO5/c33-27(31-23-10-21(28(34)35)9-22(11-23)29(36)37)24-12-25(20-4-2-1-3-5-20)32-26(24)16-30-13-17-6-18(14-30)8-19(7-17)15-30;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-12,17-19,32H,6-8,13-16H2,(H,31,33)(H,34,35)(H,36,37);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1