4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide

C54H91N7O16S — CID 58756471

About 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide

4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 58756471) has the molecular formula C54H91N7O16S and a molecular weight of 1126.42 g/mol. Its IUPAC name is 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 58756471
• Molecular Formula: C54H91N7O16S
• Molecular Weight: 1126.42 g/mol
• Exact Mass: 1125.62
• IUPAC Name: 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCc3cn(C[C@H]4CN(c5ccc(S(=O)(=O)N(C)C)cc5)C(=O)O4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H91N7O16S/c1-16-42-54(10,68)46(63)35(6)59(14)27-31(2)25-52(8,67)48(33(4)45(34(5)49(65)75-42)76-43-26-53(9,71-15)47(64)36(7)73-43)77-50-44(62)41(24-32(3)72-50)58(13)23-17-18-37-28-60(56-55-37)29-39-30-61(51(66)74-39)38-19-21-40(22-20-38)78(69,70)57(11)12/h19-22,28,31-36,39,41-48,50,62-64,67-68H,16-18,23-27,29-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,39+,41+,42-,43+,44-,45+,46-,47+,48-,50+,52-,53-,54-/m1/s1
• InChIKey: HREYSTQJJVWZLC-DEPZSLFESA-N
• XLogP: 2.77
• TPSA: 277.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 58756471) is 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCc3cn(C[C@H]4CN(c5ccc(S(=O)(=O)N(C)C)cc5)C(=O)O4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is HREYSTQJJVWZLC-DEPZSLFESA-N. The full InChI is InChI=1S/C54H91N7O16S/c1-16-42-54(10,68)46(63)35(6)59(14)27-31(2)25-52(8,67)48(33(4)45(34(5)49(65)75-42)76-43-26-53(9,71-15)47(64)36(7)73-43)77-50-44(62)41(24-32(3)72-50)58(13)23-17-18-37-28-60(56-55-37)29-39-30-61(51(66)74-39)38-19-21-40(22-20-38)78(69,70)57(11)12/h19-22,28,31-36,39,41-48,50,62-64,67-68H,16-18,23-27,29-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,39+,41+,42-,43+,44-,45+,46-,47+,48-,50+,52-,53-,54-/m1/s1.

What are the key properties of 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide?

4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 1126.42 g/mol, XLogP of 2.77, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-5-[[4-[3-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58756471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).