[(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate

C50H76FN5O15S — CID 59154977

About [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate (PubChem CID 59154977) has the molecular formula C50H76FN5O15S and a molecular weight of 1038.24 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate
• PubChem CID: 59154977
• Molecular Formula: C50H76FN5O15S
• Molecular Weight: 1038.24 g/mol
• Exact Mass: 1037.50
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OCC(=O)CO2)[C@]1(C)O
• InChI: InChI=1S/C50H76FN5O15S/c1-14-40-50(10,62)46-29(4)41(52-32(7)57)27(2)22-49(9,67-26-36(59)25-66-46)45(30(5)42(60)31(6)47(61)70-40)71-48-44(69-33(8)58)38(21-28(3)68-48)55(11)20-19-35-24-56(54-53-35)39(23-51)43(65-12)34-15-17-37(18-16-34)72(13,63)64/h15-18,24,27-31,38-40,42-46,48,60,62H,14,19-23,25-26H2,1-13H3/b52-41+/t27-,28-,29+,30+,31-,38+,39-,40-,42+,43-,44-,45-,46-,48+,49-,50-/m1/s1
• InChIKey: DEYPSFGQRQSHPS-SKHHAUTDSA-N
• XLogP: 3.99
• TPSA: 253.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.24
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate (CID 59154977) is [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OCC(=O)CO2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

The InChIKey is DEYPSFGQRQSHPS-SKHHAUTDSA-N. The full InChI is InChI=1S/C50H76FN5O15S/c1-14-40-50(10,62)46-29(4)41(52-32(7)57)27(2)22-49(9,67-26-36(59)25-66-46)45(30(5)42(60)31(6)47(61)70-40)71-48-44(69-33(8)58)38(21-28(3)68-48)55(11)20-19-35-24-56(54-53-35)39(23-51)43(65-12)34-15-17-37(18-16-34)72(13,63)64/h15-18,24,27-31,38-40,42-46,48,60,62H,14,19-23,25-26H2,1-13H3/b52-41+/t27-,28-,29+,30+,31-,38+,39-,40-,42+,43-,44-,45-,46-,48+,49-,50-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate has a molecular weight of 1038.24 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1R,2R,3R,6R,7S,8S,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 59154977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).