4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-methyl-amino]ethyl]-1,2,3-triazol-1-yl]-3-fluoranyl-1-methoxy-propyl]benzenecarboximidamide

Systemtic Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-methyl-amino]ethyl]-1,2,3-triazol-1-yl]-3-fluoranyl-1-methoxy-propyl]benzenecarboximidamide Openeye Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl]-methyl-amino]ethyl]triazol-1-yl]-3-fluoro-1-methoxy-propyl]benzamidine CAS Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyl-4-oxanyl]-methylamino]ethyl]-1-triazolyl]-3-fluoro-1-methoxypropyl]benzenecarboximidamide IUPAC Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenecarboximidamide Traditional Name: 4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-15-keto-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyl-tetrahydropyran-4-yl]-methyl-amino]ethyl]triazol-1-yl]-3-fluoro-1-methoxy-propyl]benzamidine Formula: C52H88FN7O13 MolecularWeight: 1038.292623

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)CCC4=CN(N=N4)C(CF)C(C5=CC=C(C=C5)C(=N)N)OC)O)(C)O)C)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CCC4=CN(N=N4)[C@H](CF)[C@@H](C5=CC=C(C=C5)C(=N)N)OC)O)(C)O)C)C)C)O)(C)O

InChI

InChI=1S/C52H88FN7O13/c1-15-39-52(10,66)44(62)32(6)59(12)26-28(2)23-50(8,65)46(30(4)42(31(5)48(64)71-39)72-40-24-51(9,68-14)45(63)33(7)70-40)73-49-41(61)37(22-29(3)69-49)58(11)21-20-36-27-60(57-56-36)38(25-53)43(67-13)34-16-18-35(19-17-34)47(54)55/h16-19,27-33,37-46,49,61-63,65-66H,15,20-26H2,1-14H3,(H3,54,55)/t28-,29-,30+,31-,32-,33+,37+,38-,39-,40+,41-,42+,43-,44-,45+,46-,49+,50-,51-,52-/m1/s1