[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-azanyl-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanylidene-butan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-2-[bis[2,2,2-tris(chloranyl)ethoxy]phosphoryloxymethyl]-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate

Systemtic Name: [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-azanyl-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanylidene-butan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-2-[bis[2,2,2-tris(chloranyl)ethoxy]phosphoryloxymethyl]-4,5-bis(phenylcarbonyloxy)oxan-3-yl] benzoate Openeye Name: [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(1R,2S)-2-acetamido-3-[[(1S)-5-amino-1-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pentyl]amino]-1-methyl-3-oxo-propoxy]-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)-3-oxanyl]oxy]-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]-3-oxanyl] ester IUPAC Name: [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S)-3-acetamido-4-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutan-2-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]oxan-3-yl] benzoate Traditional Name: benzoic acid [(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-2-[(1R,2S)-2-acetamido-3-[[(1S)-5-amino-1-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]pentyl]amino]-3-keto-1-methyl-propoxy]-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-3-yl]oxy-4,5-dibenzoyloxy-2-[bis(2,2,2-trichloroethoxy)phosphoryloxymethyl]tetrahydropyran-3-yl] ester Formula: C59H72Cl6N5O25P MolecularWeight: 1494.913241

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)NC(=O)C)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)NC(=O)C)O

InChI

InChI=1S/C59H72Cl6N5O25P/c1-30(71)42(50(67)76)70-51(77)39(24-16-17-25-66)69-52(78)43(68-32(3)72)31(2)87-56-49(46(89-35(6)75)44(88-34(5)74)40(90-56)26-83-33(4)73)95-57-48(94-55(81)38-22-14-9-15-23-38)47(93-54(80)37-20-12-8-13-21-37)45(92-53(79)36-18-10-7-11-19-36)41(91-57)27-84-96(82,85-28-58(60,61)62)86-29-59(63,64)65/h7-15,18-23,30-31,39-49,56-57,71H,16-17,24-29,66H2,1-6H3,(H2,67,76)(H,68,72)(H,69,78)(H,70,77)/t30-,31-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,56+,57-/m1/s1