[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

C230H382N14O69 — CID 172983080

IUPAC[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
SMILESC#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/O)[C@H](C)C[C@@]2(C)O)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@@H]3C)[C@@H]1C.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1C.C=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]1O)[C@@H](C)[C@H](OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C52H82N6O15.C49H80N2O14.C45H76N2O14.C44H74N2O13.C40H70N2O13/c1-14-40-52(11,62)47-32(5)42(54-63)30(3)24-51(10,68-28-29(2)27-67-47)46(33(6)44(34(7)48(61)71-40)72-41-25-50(9,66-13)45(60)35(8)70-41)73-49-43(59)39(23-31(4)69-49)56(12)21-20-37-26-57(55-53-37)22-19-36-15-17-38(18-16-36)58(64)65;1-18-20-21-51(16)37-22-29(5)59-46(30(37)6)64-42-32(8)41(63-39-24-47(13,56-17)44(34(10)60-39)61-35(11)52)33(9)45(54)62-38(19-2)49(15,55)43-31(7)40(50-65-36(12)53)28(4)23-48(42,14)58-26-27(3)25-57-43;1-17-19-20-47(15)33-21-25(4)55-42(26(33)5)60-39-28(7)37(59-35-23-44(13,54-16)40(30(9)56-35)57-31(10)48)29(8)41(51)58-34(18-2)45(14,53)38(50)27(6)36(46-61-32(11)49)24(3)22-43(39,12)52;1-15-17-18-46(13)31-19-26(5)55-41(35(31)47)59-38-28(7)36(58-33-21-42(10,52-14)37(48)30(9)56-33)29(8)40(49)57-32(16-2)44(12,50)39-27(6)34(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39;1-14-16-17-42(12)27-18-22(4)51-37(31(27)43)55-35-24(6)32(54-29-20-39(10,50-13)34(45)26(8)52-29)25(7)36(46)53-28(15-2)40(11,48)33(44)23(5)30(41-49)21(3)19-38(35,9)47/h15-18,26,30-35,39-41,43-47,49,59-60,62-63H,2,14,19-25,27-28H2,1,3-13H3;1,28-34,37-39,41-44,46,55H,3,19-26H2,2,4-17H3;1,24-30,33-35,37-40,42,50,52-53H,18-23H2,2-16H3;1,25-33,35-39,41,47-48,50-51H,3,16-23H2,2,4-14H3;1,21-29,31-35,37,43-45,47-49H,15-20H2,2-13H3/b54-42+;50-40+;46-36+;45-34+;41-30+/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43-,44+,45+,46-,47-,49?,50-,51-,52-;28-,29-,30-,31+,32+,33-,34+,37+,38-,39?,41+,42-,43-,44+,46?,47-,48-,49-;24-,25-,26-,27+,28+,29-,30+,33+,34-,35?,37+,38-,39-,40+,42?,43-,44-,45-;25-,26-,27+,28+,29-,30+,31+,32-,33?,35-,36+,37+,38-,39-,41?,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29?,31-,32+,33-,34+,35-,37?,38-,39-,40-/m11111/s1
InChIKeyXAEPMAQYWASBKV-NXASKFPASA-N
MW4447.61 g/mol
LogP21.89
Rot. Bonds54

About [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one

[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (PubChem CID 172983080) has the molecular formula C230H382N14O69 and a molecular weight of 4447.61 g/mol. Its IUPAC name is [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.

Molecular Properties

Compound Name[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
PubChem CID172983080
Molecular FormulaC230H382N14O69
Molecular Weight4447.61 g/mol
Exact Mass4444.68
IUPAC Name[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
SMILESC#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/O)[C@H](C)C[C@@]2(C)O)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@@H]3C)[C@@H]1C.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1C.C=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]1O)[C@@H](C)[C@H](OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
InChIInChI=1S/C52H82N6O15.C49H80N2O14.C45H76N2O14.C44H74N2O13.C40H70N2O13/c1-14-40-52(11,62)47-32(5)42(54-63)30(3)24-51(10,68-28-29(2)27-67-47)46(33(6)44(34(7)48(61)71-40)72-41-25-50(9,66-13)45(60)35(8)70-41)73-49-43(59)39(23-31(4)69-49)56(12)21-20-37-26-57(55-53-37)22-19-36-15-17-38(18-16-36)58(64)65;1-18-20-21-51(16)37-22-29(5)59-46(30(37)6)64-42-32(8)41(63-39-24-47(13,56-17)44(34(10)60-39)61-35(11)52)33(9)45(54)62-38(19-2)49(15,55)43-31(7)40(50-65-36(12)53)28(4)23-48(42,14)58-26-27(3)25-57-43;1-17-19-20-47(15)33-21-25(4)55-42(26(33)5)60-39-28(7)37(59-35-23-44(13,54-16)40(30(9)56-35)57-31(10)48)29(8)41(51)58-34(18-2)45(14,53)38(50)27(6)36(46-61-32(11)49)24(3)22-43(39,12)52;1-15-17-18-46(13)31-19-26(5)55-41(35(31)47)59-38-28(7)36(58-33-21-42(10,52-14)37(48)30(9)56-33)29(8)40(49)57-32(16-2)44(12,50)39-27(6)34(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39;1-14-16-17-42(12)27-18-22(4)51-37(31(27)43)55-35-24(6)32(54-29-20-39(10,50-13)34(45)26(8)52-29)25(7)36(46)53-28(15-2)40(11,48)33(44)23(5)30(41-49)21(3)19-38(35,9)47/h15-18,26,30-35,39-41,43-47,49,59-60,62-63H,2,14,19-25,27-28H2,1,3-13H3;1,28-34,37-39,41-44,46,55H,3,19-26H2,2,4-17H3;1,24-30,33-35,37-40,42,50,52-53H,18-23H2,2-16H3;1,25-33,35-39,41,47-48,50-51H,3,16-23H2,2,4-14H3;1,21-29,31-35,37,43-45,47-49H,15-20H2,2-13H3/b54-42+;50-40+;46-36+;45-34+;41-30+/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43-,44+,45+,46-,47-,49?,50-,51-,52-;28-,29-,30-,31+,32+,33-,34+,37+,38-,39?,41+,42-,43-,44+,46?,47-,48-,49-;24-,25-,26-,27+,28+,29-,30+,33+,34-,35?,37+,38-,39-,40+,42?,43-,44-,45-;25-,26-,27+,28+,29-,30+,31+,32-,33?,35-,36+,37+,38-,39-,41?,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29?,31-,32+,33-,34+,35-,37?,38-,39-,40-/m11111/s1
InChIKeyXAEPMAQYWASBKV-NXASKFPASA-N
XLogP21.89
TPSA1038.82 Ų
H-Bond Donors18
H-Bond Acceptors82
Rotatable Bonds54
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004447.61
LogP ≤ 521.89
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1082

Analyze [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,3R,6R,8S,9R,10R,16R,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11-dioxabicyclo[8.5.4]nonadecan-5-one
CID 118136897
[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 134317127
(3R,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 118135355
(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
CID 172971177
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 172947120
(1R,2R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(2S,3R,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one
CID 134319961
[(2S,3S,4R,6R)-6-[[(1S,2R,3S,6R,7S,8S,9R,10R,16R,18R)-17-acetylimino-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23327471
(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
CID 172921528
(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[3-(4-nitrophenoxy)propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-7,14-dioxabicyclo[11.2.1]hexadecane-2,8-dione
CID 88543807
CID 172927579
CID 172927579
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[2-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59668057
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-phenylethoxyimino)-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
CID 23351072

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The IUPAC name of [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one (CID 172983080) is [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one.
What is the SMILES notation for [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The canonical SMILES for [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/O)[C@H](C)C[C@@]2(C)O)[C@@H]1O.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\OC(C)=O)[C@@H]3C)[C@@H]1C.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC(C)=O)[C@H](C)C[C@@]2(C)O)[C@@H]1C.C=C1CO[C@@H]2[C@@H](C)/C(=N/O)[C@H](C)C[C@@](C)(OC1)[C@H](OC1O[C@H](C)C[C@H](N(C)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]1O)[C@@H](C)[C@H](OC1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.
What is the InChIKey of [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
The InChIKey is XAEPMAQYWASBKV-NXASKFPASA-N. The full InChI is InChI=1S/C52H82N6O15.C49H80N2O14.C45H76N2O14.C44H74N2O13.C40H70N2O13/c1-14-40-52(11,62)47-32(5)42(54-63)30(3)24-51(10,68-28-29(2)27-67-47)46(33(6)44(34(7)48(61)71-40)72-41-25-50(9,66-13)45(60)35(8)70-41)73-49-43(59)39(23-31(4)69-49)56(12)21-20-37-26-57(55-53-37)22-19-36-15-17-38(18-16-36)58(64)65;1-18-20-21-51(16)37-22-29(5)59-46(30(37)6)64-42-32(8)41(63-39-24-47(13,56-17)44(34(10)60-39)61-35(11)52)33(9)45(54)62-38(19-2)49(15,55)43-31(7)40(50-65-36(12)53)28(4)23-48(42,14)58-26-27(3)25-57-43;1-17-19-20-47(15)33-21-25(4)55-42(26(33)5)60-39-28(7)37(59-35-23-44(13,54-16)40(30(9)56-35)57-31(10)48)29(8)41(51)58-34(18-2)45(14,53)38(50)27(6)36(46-61-32(11)49)24(3)22-43(39,12)52;1-15-17-18-46(13)31-19-26(5)55-41(35(31)47)59-38-28(7)36(58-33-21-42(10,52-14)37(48)30(9)56-33)29(8)40(49)57-32(16-2)44(12,50)39-27(6)34(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39;1-14-16-17-42(12)27-18-22(4)51-37(31(27)43)55-35-24(6)32(54-29-20-39(10,50-13)34(45)26(8)52-29)25(7)36(46)53-28(15-2)40(11,48)33(44)23(5)30(41-49)21(3)19-38(35,9)47/h15-18,26,30-35,39-41,43-47,49,59-60,62-63H,2,14,19-25,27-28H2,1,3-13H3;1,28-34,37-39,41-44,46,55H,3,19-26H2,2,4-17H3;1,24-30,33-35,37-40,42,50,52-53H,18-23H2,2-16H3;1,25-33,35-39,41,47-48,50-51H,3,16-23H2,2,4-14H3;1,21-29,31-35,37,43-45,47-49H,15-20H2,2-13H3/b54-42+;50-40+;46-36+;45-34+;41-30+/t30-,31-,32+,33+,34-,35+,39+,40-,41?,43-,44+,45+,46-,47-,49?,50-,51-,52-;28-,29-,30-,31+,32+,33-,34+,37+,38-,39?,41+,42-,43-,44+,46?,47-,48-,49-;24-,25-,26-,27+,28+,29-,30+,33+,34-,35?,37+,38-,39-,40+,42?,43-,44-,45-;25-,26-,27+,28+,29-,30+,31+,32-,33?,35-,36+,37+,38-,39-,41?,42-,43-,44-;21-,22-,23+,24+,25-,26+,27+,28-,29?,31-,32+,33-,34+,35-,37?,38-,39-,40-/m11111/s1.
What are the key properties of [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one?
[(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one has a molecular weight of 4447.61 g/mol, XLogP of 21.89, 54 rotatable bonds, 18 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-17-acetyloxyimino-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-acetyloxyimino-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one;(1R,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one is sourced from PubChem (CID 172983080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).