[1-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]-1,2,3-triazol-4-yl]methyl (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dime

Systemtic Name: [1-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]-1,2,3-triazol-4-yl]methyl (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dime Openeye Name: [1-[(2R,3R,4R,5S,6S)-5-acetoxy-2-[(2R,3R,4R,5S)-4-acetoxy-5-[(1S,2S,3R,5S,6R)-2-acetoxy-3,5-bis(tert-butoxycarbonylamino)-6-[(2R,3R,4R,5R,6R)-4,5-diacetoxy-3-(tert-butoxycarbonylamino)-6-[(tert-butoxycarbonylamino)methyl]tetrahydropyran-2-yl]oxy-cyclohexoxy]-2-(acetoxymethyl)tetrahydrofuran-3-yl]oxy-3-(tert-butoxycarbonylamino)-6-[(tert-butoxycarbonylamino)methyl]tetrahydropyran-4-yl]triazol-4-yl]methyl (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopent CAS Name: (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid [1-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-[[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-6-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]-2-oxanyl]oxy]-3,5-bis[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]cyclohexyl]oxy-2-(acetyloxymethyl)-3-oxolanyl]oxy]-3-[[(2-methylpropan IUPAC Name: [1-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-2-(acetyloxymethyl)oxolan-3-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]triazol-4-yl]methyl (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-1, Traditional Name: (2E)-2-[(3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid [1-[(2R,3R,4R,5S,6S)-5-acetoxy-2-[(2R,3R,4R,5S)-4-acetoxy-5-[(1S,2S,3R,5S,6R)-2-acetoxy-3,5-bis(tert-butoxycarbonylamino)-6-[(2R,3R,4R,5R,6R)-4,5-diacetoxy-3-(tert-butoxycarbonylamino)-6-[(tert-butoxycarbonylamino)methyl]tetrahydropyran-2-yl]oxy-cyclohexoxy]-2-(acetoxymethyl)tetrahydrofuran-3-yl]oxy-3-(tert-butoxycarbonylamino)-6-[(tert-butoxycarbonylamino)methyl]te Formula: C91H139N9O34 MolecularWeight: 1903.11726

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(O1)OC2C(C(CC(C2OC(=O)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)OC3C(C(C(C(O3)CNC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)NC(=O)OC(C)(C)C)OC(=O)C)OC4C(C(C(C(O4)CNC(=O)OC(C)(C)C)OC(=O)C)N5C=C(N=N5)COC(=O)C=C6CCC7C6(CCC8C7CC=C9C8(CCC(C9)OC(=O)C)C)C)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](C[C@H]([C@@H]2OC(=O)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CNC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)NC(=O)OC(C)(C)C)OC(=O)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CNC(=O)OC(C)(C)C)OC(=O)C)N5C=C(N=N5)COC(=O)/C=C/6\CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CC=C9[C@@]8(CC[C@@H](C9)OC(=O)C)C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C91H139N9O34/c1-44(101)115-43-62-71(127-75-64(96-82(113)133-88(20,21)22)66(69(119-47(4)104)60(123-75)39-92-78(109)129-84(8,9)10)100-41-53(98-99-100)42-116-63(108)37-52-29-31-56-55-30-28-51-36-54(117-45(2)102)32-34-90(51,26)57(55)33-35-91(52,56)27)74(122-50(7)107)77(125-62)128-73-67(118-46(3)103)58(94-80(111)131-86(14,15)16)38-59(95-81(112)132-87(17,18)19)68(73)126-76-65(97-83(114)134-89(23,24)25)72(121-49(6)106)70(120-48(5)105)61(124-76)40-93-79(110)130-85(11,12)13/h28,37,41,54-62,64-77H,29-36,38-40,42-43H2,1-27H3,(H,92,109)(H,93,110)(H,94,111)(H,95,112)(H,96,113)(H,97,114)/b52-37+/t54-,55-,56-,57-,58+,59-,60-,61+,62+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,90-,91+/m0/s1