N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide

C56H88FN5O15S — CID 91148658

About N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide

N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide (PubChem CID 91148658) has the molecular formula C56H88FN5O15S and a molecular weight of 1122.40 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide
• PubChem CID: 91148658
• Molecular Formula: C56H88FN5O15S
• Molecular Weight: 1122.40 g/mol
• Exact Mass: 1121.60
• IUPAC Name: N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide
• SMILES: C=C1CO[C@@H]2[C@@H](C)C(NC(C)=O)=C(C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C56H88FN5O15S/c1-16-44-56(12,67)51-34(5)46(58-38(9)63)32(3)25-55(11,72-30-31(2)29-71-51)50(35(6)48(36(7)52(66)75-44)76-45-26-54(10,70-14)49(65)37(8)74-45)77-53-47(64)43(23-33(4)73-53)61(13)22-21-40-28-62(60-59-40)41(27-57)24-39-17-19-42(20-18-39)78(15,68)69/h17-20,28,33-37,41,43-45,47-51,53,64-65,67H,2,16,21-27,29-30H2,1,3-15H3,(H,58,63)/t33-,34+,35+,36-,37+,41+,43+,44-,45+,47-,48+,49+,50-,51-,53+,54-,55-,56-/m1/s1
• InChIKey: IDAJCSKYGRHZEA-AFSRNLDCSA-N
• XLogP: 4.97
• TPSA: 248.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.40
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The IUPAC name of N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide (CID 91148658) is N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide.

What is the SMILES notation for N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The canonical SMILES for N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide is C=C1CO[C@@H]2[C@@H](C)C(NC(C)=O)=C(C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]1O)[C@@H](C)[C@H](O[C@H]1C[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 N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The InChIKey is IDAJCSKYGRHZEA-AFSRNLDCSA-N. The full InChI is InChI=1S/C56H88FN5O15S/c1-16-44-56(12,67)51-34(5)46(58-38(9)63)32(3)25-55(11,72-30-31(2)29-71-51)50(35(6)48(36(7)52(66)75-44)76-45-26-54(10,70-14)49(65)37(8)74-45)77-53-47(64)43(23-33(4)73-53)61(13)22-21-40-28-62(60-59-40)41(27-57)24-39-17-19-42(20-18-39)78(15,68)69/h17-20,28,33-37,41,43-45,47-51,53,64-65,67H,2,16,21-27,29-30H2,1,3-15H3,(H,58,63)/t33-,34+,35+,36-,37+,41+,43+,44-,45+,47-,48+,49+,50-,51-,53+,54-,55-,56-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide has a molecular weight of 1122.40 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6R,7S,8S,9R,10R,16S)-3-ethyl-9-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide is sourced from PubChem (CID 91148658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).