2-phosphono-2-[(1S,3S,4S,6R)-4,5,6-tris(2-methylpropanoyloxy)-1,2,3-tris(oxidanyl)-2,3-bis(2-oxidanyl-2-oxidanylidene-1-phosphono-ethyl)cyclohexyl]ethanoic acid

Systemtic Name: 2-phosphono-2-[(1S,3S,4S,6R)-4,5,6-tris(2-methylpropanoyloxy)-1,2,3-tris(oxidanyl)-2,3-bis(2-oxidanyl-2-oxidanylidene-1-phosphono-ethyl)cyclohexyl]ethanoic acid Openeye Name: 2-phosphono-2-[(1S,3S,4S,6R)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-oxo-1-phosphono-ethyl)-4,5,6-tris(2-methylpropanoyloxy)cyclohexyl]acetic acid CAS Name: 2-phosphono-2-[(1S,3S,4S,6R)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-oxo-1-phosphonoethyl)-4,5,6-tris(2-methyl-1-oxopropoxy)cyclohexyl]acetic acid IUPAC Name: 2-phosphono-2-[(1S,3S,4S,6R)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-oxo-1-phosphonoethyl)-4,5,6-tris(2-methylpropanoyloxy)cyclohexyl]acetic acid Traditional Name: 2-phosphono-2-[(1S,3S,4S,6R)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-keto-1-phosphono-ethyl)-4,5,6-triisobutyryloxy-cyclohexyl]acetic acid Formula: C24H39O24P3 MolecularWeight: 804.473343

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)OC1C(C(C(C(C1OC(=O)C(C)C)(C(C(=O)O)P(=O)(O)O)O)(C(C(=O)O)P(=O)(O)O)O)(C(C(=O)O)P(=O)(O)O)O)OC(=O)C(C)C

Isomeric SMILES

CC(C)C(=O)O[C@@H]1C([C@@H]([C@](C([C@@]1(C(C(=O)O)P(=O)(O)O)O)(C(C(=O)O)P(=O)(O)O)O)(C(C(=O)O)P(=O)(O)O)O)OC(=O)C(C)C)OC(=O)C(C)C

InChI

InChI=1S/C24H39O24P3/c1-7(2)19(31)46-10-11(47-20(32)8(3)4)22(34,13(16(25)26)49(37,38)39)24(36,15(18(29)30)51(43,44)45)23(35,12(10)48-21(33)9(5)6)14(17(27)28)50(40,41)42/h7-15,34-36H,1-6H3,(H,25,26)(H,27,28)(H,29,30)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)/t10?,11-,12+,13?,14?,15?,22-,23-,24?/m1/s1