About 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
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 (PubChem CID 159404523) has the molecular formula C125H178F6N14O28
and a molecular weight of 2438.86 g/mol. Its IUPAC name is 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.
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(C)=C/[C@]1(C)OC(=O)n1ccnc1.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)C2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C.NCCCCn1cc(-c2cccc(NC(=O)C(F)(F)F)c2)nn1.
What is the InChIKey of 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?
The InChIKey is GJOUTUUQMXLBCI-AIDFISNOSA-N. The full InChI is InChI=1S/C61H87F3N6O14.C50H75N3O13.C14H16F3N5O/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;1-16-38-48(9,66-47(57)53-23-22-51-28-53)25-29(2)40(54)30(3)26-49(10,58-14)42(65-46-32(5)37(52(12)13)24-31(4)60-46)33(6)41(34(7)44(55)62-38)63-39-27-50(11,59-15)43(35(8)61-39)64-45(56)36-20-18-17-19-21-36;15-14(16,17)13(23)19-11-5-3-4-10(8-11)12-9-22(21-20-12)7-2-1-6-18/h17-19,22-26,30,33-40,45-47,49-52,55H,16,20-21,27-29,31-32H2,1-15H3,(H,65,74);17-23,25,28,30-35,37-39,41-43,46H,16,24,26-27H2,1-15H3;3-5,8-9H,1-2,6-7,18H2,(H,19,23)/b;29-25+;/t34-,35-,36-,37+,38+,39-,40+,45+,46-,47+,49+,50?,51-,52+,55+,58+,59-,60-;30-,31-,32-,33+,34-,35+,37+,38-,39+,41+,42-,43+,46+,48+,49+,50-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 2438.86 g/mol, XLogP of 18.89, 34 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159404523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).