[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-oxidanyl-4-(4-oxidanylidenepentanoyloxy)-6-(phenylmethoxymethyl)-3-[2,2,2-tris(chloranyl)ethanoylamino]oxan-2-yl]oxy-3-(phenylcarbonyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(phenylcarbonyloxy)-2-(phenylmethoxymethyl)-6-[6-(prop-2-enoxycarbonylamino)hexoxy]oxan-4-yl] benzoate

Systemtic Name: [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-5-oxidanyl-4-(4-oxidanylidenepentanoyloxy)-6-(phenylmethoxymethyl)-3-[2,2,2-tris(chloranyl)ethanoylamino]oxan-2-yl]oxy-3-(phenylcarbonyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(phenylcarbonyloxy)-2-(phenylmethoxymethyl)-6-[6-(prop-2-enoxycarbonylamino)hexoxy]oxan-4-yl] benzoate Openeye Name: [(2R,3R,4S,5R,6R)-2-[6-(allyloxycarbonylamino)hexoxy]-3-benzoyloxy-5-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-benzyloxy-6-(benzyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(benzyloxymethyl)-5-hydroxy-4-(4-oxopentanoyloxy)-3-[(2,2,2-trichloroacetyl)amino]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(benzyloxymethyl)tetrahydropyran-4-yl] benzoate CAS Name: benzoic acid [(2R,3R,4S,5R,6R)-3-benzoyloxy-5-[[(2S,3R,4S,5S,6R)-3-benzoyloxy-4-[[(2S,3R,4R,5S,6R)-4-(1,4-dioxopentoxy)-5-hydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloro-1-oxoethyl)amino]-2-oxanyl]oxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)-2-oxanyl]oxy]-2-[6-[[oxo(prop-2-enoxy)methyl]amino]hexoxy]-6-(phenylmethoxymethyl)-4-oxanyl] ester IUPAC Name: [(2R,3R,4S,5R,6R)-5-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3-benzoyloxy-4-[(2S,3R,4R,5S,6R)-5-hydroxy-4-(4-oxopentanoyloxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-[6-(prop-2-enoxycarbonylamino)hexoxy]oxan-4-yl] benzoate Traditional Name: benzoic acid [(2R,3R,4S,5R,6R)-2-[6-(allyloxycarbonylamino)hexoxy]-5-[(2S,3R,4S,5S,6R)-5-benzoxy-6-(benzoxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(benzoxymethyl)-5-hydroxy-4-(4-ketopentanoyloxy)-3-[(2,2,2-trichloroacetyl)amino]tetrahydropyran-2-yl]oxy-3-benzoyloxy-tetrahydropyran-2-yl]oxy-6-(benzoxymethyl)-3-benzoyloxy-tetrahydropyran-4-yl] ester Formula: C84H91Cl3N2O23 MolecularWeight: 1602.97994

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCC(=O)OC1C(C(OC(C1O)COCC2=CC=CC=C2)OC3C(C(OC(C3OC(=O)C4=CC=CC=C4)OC5C(OC(C(C5OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCCCCCCNC(=O)OCC=C)COCC8=CC=CC=C8)COCC9=CC=CC=C9)OCC1=CC=CC=C1)NC(=O)C(Cl)(Cl)Cl

Isomeric SMILES

CC(=O)CCC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COCC2=CC=CC=C2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3OC(=O)C4=CC=CC=C4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCCCCCCNC(=O)OCC=C)COCC8=CC=CC=C8)COCC9=CC=CC=C9)OCC1=CC=CC=C1)NC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C84H91Cl3N2O23/c1-3-46-102-83(97)88-45-27-4-5-28-47-101-80-74(109-77(94)61-39-23-11-24-40-61)73(108-76(93)60-37-21-10-22-38-60)70(65(105-80)54-100-50-58-33-17-8-18-34-58)111-81-75(110-78(95)62-41-25-12-26-42-62)72(69(103-51-59-35-19-9-20-36-59)64(106-81)53-99-49-57-31-15-7-16-32-57)112-79-67(89-82(96)84(85,86)87)71(107-66(91)44-43-55(2)90)68(92)63(104-79)52-98-48-56-29-13-6-14-30-56/h3,6-26,29-42,63-65,67-75,79-81,92H,1,4-5,27-28,43-54H2,2H3,(H,88,97)(H,89,96)/t63-,64-,65-,67-,68-,69+,70-,71-,72+,73+,74-,75-,79+,80-,81+/m1/s1