N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide

C47H71FN6O13S — CID 90807766

About N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide

N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide (PubChem CID 90807766) has the molecular formula C47H71FN6O13S and a molecular weight of 979.18 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide
• PubChem CID: 90807766
• Molecular Formula: C47H71FN6O13S
• Molecular Weight: 979.18 g/mol
• Exact Mass: 978.48
• IUPAC Name: N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@@]2(C)CC(C)=C(NC(C)=O)[C@H](C)[C@@H](OCC(N=O)CO2)[C@]1(C)O
• InChI: InChI=1S/C47H71FN6O13S/c1-12-38-47(9,59)43-28(4)39(49-31(7)55)26(2)21-46(8,64-25-34(51-60)24-63-43)42(29(5)40(56)30(6)44(58)66-38)67-45-41(57)37(19-27(3)65-45)53(10)18-17-33-23-54(52-50-33)35(22-48)20-32-13-15-36(16-14-32)68(11,61)62/h13-16,23,27-30,34-35,37-38,41-43,45,57,59H,12,17-22,24-25H2,1-11H3,(H,49,55)/t27-,28+,29+,30-,34?,35+,37+,38-,41-,42-,43-,45+,46-,47-/m1/s1
• InChIKey: IGRKJXAGDGGAJV-BSJBAFLMSA-N
• XLogP: 3.83
• TPSA: 247.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.18
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The IUPAC name of N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide (CID 90807766) is N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide.

What is the SMILES notation for N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The canonical SMILES for N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@@]2(C)CC(C)=C(NC(C)=O)[C@H](C)[C@@H](OCC(N=O)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

The InChIKey is IGRKJXAGDGGAJV-BSJBAFLMSA-N. The full InChI is InChI=1S/C47H71FN6O13S/c1-12-38-47(9,59)43-28(4)39(49-31(7)55)26(2)21-46(8,64-25-34(51-60)24-63-43)42(29(5)40(56)30(6)44(58)66-38)67-45-41(57)37(19-27(3)65-45)53(10)18-17-33-23-54(52-50-33)35(22-48)20-32-13-15-36(16-14-32)68(11,61)62/h13-16,23,27-30,34-35,37-38,41-43,45,57,59H,12,17-22,24-25H2,1-11H3,(H,49,55)/t27-,28+,29+,30-,34?,35+,37+,38-,41-,42-,43-,45+,46-,47-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide?

N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide has a molecular weight of 979.18 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6R,8R,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-2,6,8,10,16,18-hexamethyl-13-nitroso-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-17-en-17-yl]acetamide is sourced from PubChem (CID 90807766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).