[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate

C124H193F2N11O39 — CID 159179908

IUPAC[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](O)[C@](C)(O)C3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C62H97FN6O19.C62H96FN5O20/c1-31(2)20-47(70)85-53-38(9)52(33(4)29-79-60-56(78-16)55(77-15)49(71)41(12)83-60)87-58(74)40(11)54(86-48-21-34(5)67(14)25-36(7)81-48)37(8)51(32(3)24-62(13,76)57(73)39(53)10)88-59-50(72)46(22-35(6)82-59)65-80-30-43-26-68(66-64-43)27-45-28-69(61(75)84-45)44-19-17-18-42(63)23-44;1-30(2)19-46(69)86-51-36(8)50(33(5)28-80-59-54(79-15)53(78-14)47(70)39(11)83-59)87-57(74)38(10)52(84-43-20-31(3)55(72)62(13,77)24-43)35(7)49(32(4)23-61(12,76)56(73)37(51)9)88-58-48(71)45(21-34(6)82-58)65-81-29-41-25-67(66-64-41)26-44-27-68(60(75)85-44)42-18-16-17-40(63)22-42/h17-19,23,26,31-41,45,48-56,59-60,71-72,76H,20-22,24-25,27-30H2,1-16H3;16-18,22,25,30-39,43-44,47-55,58-59,70-72,76-77H,19-21,23-24,26-29H2,1-15H3/t32-,33-,34+,35+,36-,37+,38-,39+,40+,41+,45-,48-,49+,50+,51-,52+,53+,54-,55+,56+,59-,60+,62-;31-,32+,33+,34-,35-,36+,37-,38-,39-,43-,44+,47-,48-,49+,50-,51-,52+,53-,54-,55+,58+,59-,61+,62-/m01/s1
InChIKeyKMTHDEVEJJTMAM-JRLQSQFOSA-N
MW2499.94 g/mol
LogP10.65
Rot. Bonds38

About [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 159179908) has the molecular formula C124H193F2N11O39 and a molecular weight of 2499.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
PubChem CID159179908
Molecular FormulaC124H193F2N11O39
Molecular Weight2499.94 g/mol
Exact Mass2498.34
IUPAC Name[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
SMILESCO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](O)[C@](C)(O)C3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC
InChIInChI=1S/C62H97FN6O19.C62H96FN5O20/c1-31(2)20-47(70)85-53-38(9)52(33(4)29-79-60-56(78-16)55(77-15)49(71)41(12)83-60)87-58(74)40(11)54(86-48-21-34(5)67(14)25-36(7)81-48)37(8)51(32(3)24-62(13,76)57(73)39(53)10)88-59-50(72)46(22-35(6)82-59)65-80-30-43-26-68(66-64-43)27-45-28-69(61(75)84-45)44-19-17-18-42(63)23-44;1-30(2)19-46(69)86-51-36(8)50(33(5)28-80-59-54(79-15)53(78-14)47(70)39(11)83-59)87-57(74)38(10)52(84-43-20-31(3)55(72)62(13,77)24-43)35(7)49(32(4)23-61(12,76)56(73)37(51)9)88-58-48(71)45(21-34(6)82-58)65-81-29-41-25-67(66-64-41)26-44-27-68(60(75)85-44)42-18-16-17-40(63)22-42/h17-19,23,26,31-41,45,48-56,59-60,71-72,76H,20-22,24-25,27-30H2,1-16H3;16-18,22,25,30-39,43-44,47-55,58-59,70-72,76-77H,19-21,23-24,26-29H2,1-15H3/t32-,33-,34+,35+,36-,37+,38-,39+,40+,41+,45-,48-,49+,50+,51-,52+,53+,54-,55+,56+,59-,60+,62-;31-,32+,33+,34-,35-,36+,37-,38-,39-,43-,44+,47-,48-,49+,50-,51-,52+,53-,54-,55+,58+,59-,61+,62-/m01/s1
InChIKeyKMTHDEVEJJTMAM-JRLQSQFOSA-N
XLogP10.65
TPSA606.55 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.94
LogP ≤ 510.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Analyze [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-7-methoxycarbonyloxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118255430
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118264917
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(cyclohexylcarbamoyloxy)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260894
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260890
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[4-(2-fluorophenyl)sulfonyl-2-methylbutan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;formic acid
CID 172945734
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[methyl(2-morpholin-4-ylethyl)carbamoyl]oxy-6,14-dioxo-12-[[(2S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260920
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-6-methyl-4-methylideneoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(3-phenylpropanoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 158400513
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-(benzylcarbamoyloxy)-12-[[(2S,7R)-4-(2,2-dimethylpropyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 90082134
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-acetyloxy-12-[[(2S,7R)-2,5-dimethyl-4-[2-(pyrazine-2-carbonylamino)ethyl]-1,4-oxazepan-7-yl]oxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118264845
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-12-[[(2S,5S,7R)-4-(cyclopropylmethyl)-2,5-dimethyl-1,4-oxazepan-7-yl]oxy]-2-[1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118255488
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,6R)-4-(hydroxyamino)-6-methyl-3-oxooxan-2-yl]oxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-7-(propan-2-ylcarbamoyloxy)-12-[[(2S,5S,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 123735323
[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-7-[[1-(benzenesulfonamido)-2-methylpropan-2-yl]carbamoyloxy]-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4S,6R)-3-hydroxy-4-(methoxyamino)-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 162396647

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 159179908) is [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](O)[C@](C)(O)C3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H](C)[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@H](C)N(C)C[C@H](C)O3)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)CC(=NOCc4cn(C[C@H]5CN(c6cccc(F)c6)C(=O)O5)nn4)[C@H]3O)[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@H]2C)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
The InChIKey is KMTHDEVEJJTMAM-JRLQSQFOSA-N. The full InChI is InChI=1S/C62H97FN6O19.C62H96FN5O20/c1-31(2)20-47(70)85-53-38(9)52(33(4)29-79-60-56(78-16)55(77-15)49(71)41(12)83-60)87-58(74)40(11)54(86-48-21-34(5)67(14)25-36(7)81-48)37(8)51(32(3)24-62(13,76)57(73)39(53)10)88-59-50(72)46(22-35(6)82-59)65-80-30-43-26-68(66-64-43)27-45-28-69(61(75)84-45)44-19-17-18-42(63)23-44;1-30(2)19-46(69)86-51-36(8)50(33(5)28-80-59-54(79-15)53(78-14)47(70)39(11)83-59)87-57(74)38(10)52(84-43-20-31(3)55(72)62(13,77)24-43)35(7)49(32(4)23-61(12,76)56(73)37(51)9)88-58-48(71)45(21-34(6)82-58)65-81-29-41-25-67(66-64-41)26-44-27-68(60(75)85-44)42-18-16-17-40(63)22-42/h17-19,23,26,31-41,45,48-56,59-60,71-72,76H,20-22,24-25,27-30H2,1-16H3;16-18,22,25,30-39,43-44,47-55,58-59,70-72,76-77H,19-21,23-24,26-29H2,1-15H3/t32-,33-,34+,35+,36-,37+,38-,39+,40+,41+,45-,48-,49+,50+,51-,52+,53+,54-,55+,56+,59-,60+,62-;31-,32+,33+,34-,35-,36+,37-,38-,39-,43-,44+,47-,48-,49+,50-,51-,52+,53-,54-,55+,58+,59-,61+,62-/m01/s1.
What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate?
[(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 2499.94 g/mol, XLogP of 10.65, 38 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,7S,9S,10S,11S,12S,13R)-12-[(1R,3R,4S,5R)-3,4-dihydroxy-3,5-dimethylcyclohexyl]oxy-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate;[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-10-[(2S,3R,6R)-4-[[1-[[(5R)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]methoxyimino]-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[[(2S,5R,7R)-2,4,5-trimethyl-1,4-oxazepan-7-yl]oxy]-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 159179908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).