2-phosphono-2-[(1S,3S,4S,6R)-4,5,6-tri(butanoyloxy)-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-tri(butanoyloxy)-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)-4,5,6-tri(butanoyloxy)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-oxo-1-phosphono-ethyl)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(1-oxobutoxy)cyclohexyl]acetic acid IUPAC Name: 2-phosphono-2-[(1S,3S,4S,6R)-4,5,6-tri(butanoyloxy)-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-oxo-1-phosphonoethyl)cyclohexyl]acetic acid Traditional Name: 2-phosphono-2-[(1S,3S,4S,6R)-4,5,6-tributyryloxy-1,2,3-trihydroxy-2,3-bis(2-hydroxy-2-keto-1-phosphono-ethyl)cyclohexyl]acetic acid Formula: C24H39O24P3 MolecularWeight: 804.473343

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1C(C(C(C(C1OC(=O)CCC)(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)CCC

Isomeric SMILES

CCCC(=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)CCC)OC(=O)CCC

InChI

InChI=1S/C24H39O24P3/c1-4-7-10(25)46-13-14(47-11(26)8-5-2)22(34,16(19(28)29)49(37,38)39)24(36,18(21(32)33)51(43,44)45)23(35,15(13)48-12(27)9-6-3)17(20(30)31)50(40,41)42/h13-18,34-36H,4-9H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)/t13?,14-,15+,16?,17?,18?,22-,23-,24?/m1/s1