(2S)-2-[[(2S)-1-[(2R)-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]sulfanyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2R)-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]sulfanyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-[(2S,3R,4S,5R,6R)-3,4-diacetoxy-6-(acetoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2R)-3-[[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanyl]thio]-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2R)-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-[[(2S,3R,4S,5R,6R)-3,4-diacetoxy-6-(acetoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]thio]propanoyl]prolyl]amino]-3-hydroxy-propionic acid Formula: C45H66N4O25S MolecularWeight: 1095.08234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CSC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N3CCCC3C(=O)NC(CO)C(=O)O)NC(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C45H66N4O25S/c1-19(46-44(63)74-45(9,10)11)38(58)48-28(40(60)49-14-12-13-29(49)39(59)47-27(15-50)41(61)62)18-75-43-37(70-26(8)57)35(68-24(6)55)33(31(72-43)17-65-21(3)52)73-42-36(69-25(7)56)34(67-23(5)54)32(66-22(4)53)30(71-42)16-64-20(2)51/h19,27-37,42-43,50H,12-18H2,1-11H3,(H,46,63)(H,47,59)(H,48,58)(H,61,62)/t19-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,42-,43-/m0/s1