(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C55H88FN5O16S — CID 89371940

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 89371940) has the molecular formula C55H88FN5O16S and a molecular weight of 1126.39 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 89371940
• Molecular Formula: C55H88FN5O16S
• Molecular Weight: 1126.39 g/mol
• Exact Mass: 1125.59
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCO)C(=O)O[C@]12C
• InChI: InChI=1S/C55H88FN5O16S/c1-16-42-55(10)48(60(23-24-62)52(66)77-55)34(5)44(63)31(2)26-54(9,71-14)49(35(6)46(36(7)50(65)74-42)75-43-28-53(8,70-13)27-33(4)72-43)76-51-45(64)40(25-32(3)73-51)59(11)22-21-38-30-61(58-57-38)41(29-56)47(69-12)37-17-19-39(20-18-37)78(15,67)68/h17-20,30-36,40-43,45-49,51,62,64H,16,21-29H2,1-15H3/t31-,32-,33+,34+,35+,36-,40+,41-,42-,43+,45-,46+,47-,48-,49-,51+,53+,54-,55-/m1/s1
• InChIKey: ALQANLQUDJLRHE-GXQMHNKISA-N
• XLogP: 5.43
• TPSA: 246.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.39
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 89371940) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCO)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is ALQANLQUDJLRHE-GXQMHNKISA-N. The full InChI is InChI=1S/C55H88FN5O16S/c1-16-42-55(10)48(60(23-24-62)52(66)77-55)34(5)44(63)31(2)26-54(9,71-14)49(35(6)46(36(7)50(65)74-42)75-43-28-53(8,70-13)27-33(4)72-43)76-51-45(64)40(25-32(3)73-51)59(11)22-21-38-30-61(58-57-38)41(29-56)47(69-12)37-17-19-39(20-18-37)78(15,67)68/h17-20,30-36,40-43,45-49,51,62,64H,16,21-29H2,1-15H3/t31-,32-,33+,34+,35+,36-,40+,41-,42-,43+,45-,46+,47-,48-,49-,51+,53+,54-,55-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 1126.39 g/mol, XLogP of 5.43, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(2-hydroxyethyl)-9-methoxy-6-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 89371940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).