N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C50H78FN5O10S — CID 118136896

About N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 118136896) has the molecular formula C50H78FN5O10S and a molecular weight of 960.26 g/mol. Its IUPAC name is N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 118136896
• Molecular Formula: C50H78FN5O10S
• Molecular Weight: 960.26 g/mol
• Exact Mass: 959.55
• IUPAC Name: N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: C=C1CC[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(CC1)[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](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C50H78FN5O10S/c1-13-42-50(10,61)40-19-14-29(2)20-22-49(9,26-30(3)43(32(40)5)52-35(8)57)46(33(6)44(58)34(7)47(60)65-42)66-48-45(59)41(24-31(4)64-48)55(11)23-21-37-28-56(54-53-37)38(27-51)25-36-15-17-39(18-16-36)67(12,62)63/h15-18,28,30-34,38,40-42,44-46,48,58-59,61H,2,13-14,19-27H2,1,3-12H3/b52-43+/t30-,31-,32-,33+,34-,38+,40-,41+,42-,44+,45-,46-,48+,49-,50+/m1/s1
• InChIKey: AHEKNTIEJKFJID-OYDCZYMOSA-N
• XLogP: 6.28
• TPSA: 202.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.26
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 118136896) is N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is C=C1CC[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(CC1)[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](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is AHEKNTIEJKFJID-OYDCZYMOSA-N. The full InChI is InChI=1S/C50H78FN5O10S/c1-13-42-50(10,61)40-19-14-29(2)20-22-49(9,26-30(3)43(32(40)5)52-35(8)57)46(33(6)44(58)34(7)47(60)65-42)66-48-45(59)41(24-31(4)64-48)55(11)23-21-37-28-56(54-53-37)38(27-51)25-36-15-17-39(18-16-36)67(12,62)63/h15-18,28,30-34,38,40-42,44-46,48,58-59,61H,2,13-14,19-27H2,1,3-12H3/b52-43+/t30-,31-,32-,33+,34-,38+,40-,41+,42-,44+,45-,46-,48+,49-,50+/m1/s1.

What are the key properties of N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 960.26 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6R,7S,8S,9R,10R,16R,18R)-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-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4-oxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 118136896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).