[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate

C238H348F3N24O55P — CID 159886423

IUPAC[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc([N+](=O)[O-])c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C.[H]/N=P/c1cccc(-c2cn(CCCCN3C(=O)O[C@@]4(C)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3C)[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@H](OC(=O)c5ccccc5)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]4CC)nn2)c1
InChIInChI=1S/C61H87F3N6O14.C59H86N6O15.C59H87N6O13P.C59H88N6O13/c1-16-46-60(11)50(70(57(75)84-60)28-21-20-27-69-33-44(66-67-69)42-25-22-26-43(30-42)65-56(74)61(62,63)64)37(5)48(71)34(2)31-58(9,76-14)51(83-55-36(4)45(68(12)13)29-35(3)78-55)38(6)49(39(7)53(72)80-46)81-47-32-59(10,77-15)52(40(8)79-47)82-54(73)41-23-18-17-19-24-41;1-16-46-59(11)50(64(56(69)80-59)28-21-20-27-63-33-44(60-61-63)42-25-22-26-43(30-42)65(70)71)37(5)48(66)34(2)31-57(9,72-14)51(79-55-36(4)45(62(12)13)29-35(3)74-55)38(6)49(39(7)53(67)76-46)77-47-32-58(10,73-15)52(40(8)75-47)78-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(30-42)79-60)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(60)30-42)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41/h17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3,(H,65,74);17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55,60H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32,60H2,1-15H3/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50+,51-,52+,55+,58+,59-,60-;3*34-,35-,36+,37+,38+,39-,40+,45+,46-,47-,49+,50+,51-,52-,55+,57+,58-,59-/m1111/s1
InChIKeyNUERSMGDFOXFIS-QEHMYUOISA-N
MW4513.48 g/mol
LogP35.47
Rot. Bonds67

About [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate

[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (PubChem CID 159886423) has the molecular formula C238H348F3N24O55P and a molecular weight of 4513.48 g/mol. Its IUPAC name is [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
PubChem CID159886423
Molecular FormulaC238H348F3N24O55P
Molecular Weight4513.48 g/mol
Exact Mass4510.49
IUPAC Name[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc([N+](=O)[O-])c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C.[H]/N=P/c1cccc(-c2cn(CCCCN3C(=O)O[C@@]4(C)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3C)[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@H](OC(=O)c5ccccc5)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]4CC)nn2)c1
InChIInChI=1S/C61H87F3N6O14.C59H86N6O15.C59H87N6O13P.C59H88N6O13/c1-16-46-60(11)50(70(57(75)84-60)28-21-20-27-69-33-44(66-67-69)42-25-22-26-43(30-42)65-56(74)61(62,63)64)37(5)48(71)34(2)31-58(9,76-14)51(83-55-36(4)45(68(12)13)29-35(3)78-55)38(6)49(39(7)53(72)80-46)81-47-32-59(10,77-15)52(40(8)79-47)82-54(73)41-23-18-17-19-24-41;1-16-46-59(11)50(64(56(69)80-59)28-21-20-27-63-33-44(60-61-63)42-25-22-26-43(30-42)65(70)71)37(5)48(66)34(2)31-57(9,72-14)51(79-55-36(4)45(62(12)13)29-35(3)74-55)38(6)49(39(7)53(67)76-46)77-47-32-58(10,73-15)52(40(8)75-47)78-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(30-42)79-60)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(60)30-42)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41/h17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3,(H,65,74);17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55,60H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32,60H2,1-15H3/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50+,51-,52+,55+,58+,59-,60-;3*34-,35-,36+,37+,38+,39-,40+,45+,46-,47-,49+,50+,51-,52-,55+,57+,58-,59-/m1111/s1
InChIKeyNUERSMGDFOXFIS-QEHMYUOISA-N
XLogP35.47
TPSA876.27 Ų
H-Bond Donors3
H-Bond Acceptors73
Rotatable Bonds67
Heavy Atoms321
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004513.48
LogP ≤ 535.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1073

Analyze [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
CID 147559377
N-[3-[1-(4-aminobutyl)triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide;[(2R,3S,4E,7R,9S,10R,11S,12S,13R)-12-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate
CID 159404523
(1S,2R,5R,7R,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 118882027
[(2S,3R,4S,6R)-2-[[(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate;[(2S,3R,4S,6R)-2-[[(1S,2R,5R,7R,8R,9S,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
CID 159543450
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 162419554
(1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 140928714
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-5-benzyl-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,7,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166004040
(1S,2R,7S,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen
CID 167536093
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003870
[(2S,3S,4R,6R)-6-[[(1S,5R,7S,8R,9R,11R,13R,14R)-15-(3-aminopropyl)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 177438013
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140703155
(1S,2R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,12,17-tetrone
CID 166003944

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate (CID 159886423) is [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc([N+](=O)[O-])c4)nn3)C(=O)O[C@@]21C.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)c3ccccc3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C.[H]/N=P/c1cccc(-c2cn(CCCCN3C(=O)O[C@@]4(C)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3C)[C@@H](C)[C@H](O[C@@H]3C[C@@](C)(OC)[C@H](OC(=O)c5ccccc5)[C@H](C)O3)[C@@H](C)C(=O)O[C@@H]4CC)nn2)c1.
What is the InChIKey of [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
The InChIKey is NUERSMGDFOXFIS-QEHMYUOISA-N. The full InChI is InChI=1S/C61H87F3N6O14.C59H86N6O15.C59H87N6O13P.C59H88N6O13/c1-16-46-60(11)50(70(57(75)84-60)28-21-20-27-69-33-44(66-67-69)42-25-22-26-43(30-42)65-56(74)61(62,63)64)37(5)48(71)34(2)31-58(9,76-14)51(83-55-36(4)45(68(12)13)29-35(3)78-55)38(6)49(39(7)53(72)80-46)81-47-32-59(10,77-15)52(40(8)79-47)82-54(73)41-23-18-17-19-24-41;1-16-46-59(11)50(64(56(69)80-59)28-21-20-27-63-33-44(60-61-63)42-25-22-26-43(30-42)65(70)71)37(5)48(66)34(2)31-57(9,72-14)51(79-55-36(4)45(62(12)13)29-35(3)74-55)38(6)49(39(7)53(67)76-46)77-47-32-58(10,73-15)52(40(8)75-47)78-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(30-42)79-60)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41;1-16-46-59(11)50(65(56(69)78-59)28-21-20-27-64-33-44(61-62-64)42-25-22-26-43(60)30-42)37(5)48(66)34(2)31-57(9,70-14)51(77-55-36(4)45(63(12)13)29-35(3)72-55)38(6)49(39(7)53(67)74-46)75-47-32-58(10,71-15)52(40(8)73-47)76-54(68)41-23-18-17-19-24-41/h17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3,(H,65,74);17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55,60H,16,20-21,27-29,31-32H2,1-15H3;17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32,60H2,1-15H3/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50+,51-,52+,55+,58+,59-,60-;3*34-,35-,36+,37+,38+,39-,40+,45+,46-,47-,49+,50+,51-,52-,55+,57+,58-,59-/m1111/s1.
What are the key properties of [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate?
[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate has a molecular weight of 4513.48 g/mol, XLogP of 35.47, 67 rotatable bonds, 3 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-15-[4-[4-(3-iminophosphanylphenyl)triazol-1-yl]butyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3R,4R,6S)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-[4-(3-nitrophenyl)triazol-1-yl]butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate;[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-15-[4-[4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]triazol-1-yl]butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 159886423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).