(2S,3S,4S,5R,6S)-3,4,5-tris(oxidanyl)-6-(3-oxidanylbenzo[a]pyren-6-yl)oxy-oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6S)-3,4,5-tris(oxidanyl)-6-(3-oxidanylbenzo[a]pyren-6-yl)oxy-oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(3-hydroxy-6-benzo[a]pyrenyl)oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxybenzo[a]pyren-6-yl)oxy-tetrahydropyran-2-carboxylic acid Formula: C26H20O8 MolecularWeight: 460.4322

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=C4C(=C2OC5C(C(C(C(O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)O

Isomeric SMILES

C1=CC=C2C(=C1)C3=C4C(=C2O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)O

InChI

InChI=1S/C26H20O8/c27-17-10-6-11-5-7-13-12-3-1-2-4-14(12)23(16-9-8-15(17)18(11)19(13)16)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)/t20-,21-,22+,24-,26+/m0/s1