(2S,3S,4S,5R,6S)-6-[6'-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[4-[[(1S)-1-[2-[(6-chloranyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)carbonylamino]ethylamino]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoyl]amino]spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6S)-6-[6'-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[4-[[(1S)-1-[2-[(6-chloranyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)carbonylamino]ethylamino]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoyl]amino]spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6S)-6-[6'-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-6-[[4-[[(1S)-1-[2-[(6-chloro-7-hydroxy-2-oxo-chromene-3-carbonyl)amino]ethylamino]-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoyl]amino]spiro[1H-isobenzofuran-3,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6S)-6-[[6'-[[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxy-2-oxanyl]oxy]-6-[[4-[[(1S)-1-[2-[[(6-chloro-7-hydroxy-2-oxo-1-benzopyran-3-yl)-oxomethyl]amino]ethylamino]-3-hydroxy-3-oxopropyl]amino]-1,4-dioxobutyl]amino]-3'-spiro[1H-isobenzofuran-3,9'-xanthene]yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6S)-6-[6'-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[4-[[(1S)-1-[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]ethylamino]-3-hydroxy-3-oxopropyl]amino]-4-oxobutanoyl]amino]spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6S)-6-[6'-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-[[4-[[(1S)-1-[2-[(6-chloro-7-hydroxy-2-keto-chromene-3-carbonyl)amino]ethylamino]-3-hydroxy-3-keto-propyl]amino]-4-keto-butanoyl]amino]spiro[phthalan-1,9'-xanthene]-3'-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C51H49ClN4O24 MolecularWeight: 1137.40016

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=CC(=C2)NC(=O)CCC(=O)NC(CC(=O)O)NCCNC(=O)C3=CC4=CC(=C(C=C4OC3=O)O)Cl)C5(O1)C6=C(C=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)OC8=C5C=CC(=C8)OC9C(C(C(C(O9)C(=O)O)O)O)O

Isomeric SMILES

C1C2=C(C=CC(=C2)NC(=O)CCC(=O)N[C@@H](CC(=O)O)NCCNC(=O)C3=CC4=CC(=C(C=C4OC3=O)O)Cl)C5(O1)C6=C(C=C(C=C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)OC8=C5C=CC(=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O

InChI

InChI=1S/C51H49ClN4O24/c52-28-13-19-12-24(48(73)78-30(19)16-29(28)57)45(68)54-10-9-53-33(17-36(60)61)56-35(59)8-7-34(58)55-21-1-4-25-20(11-21)18-74-51(25)26-5-2-22(75-49-41(66)37(62)39(64)43(79-49)46(69)70)14-31(26)77-32-15-23(3-6-27(32)51)76-50-42(67)38(63)40(65)44(80-50)47(71)72/h1-6,11-16,33,37-44,49-50,53,57,62-67H,7-10,17-18H2,(H,54,68)(H,55,58)(H,56,59)(H,60,61)(H,69,70)(H,71,72)/t33-,37-,38+,39-,40+,41+,42-,43-,44+,49+,50-,51?/m0/s1