N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C47H71FN2O9 — CID 89274768

About N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 89274768) has the molecular formula C47H71FN2O9 and a molecular weight of 827.09 g/mol. Its IUPAC name is N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 89274768
• Molecular Formula: C47H71FN2O9
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.51
• IUPAC Name: N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3CC/C(=C\C=C\c4ccccc4)CO[C@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@@H]3C)[C@@H]1O
• InChI: InChI=1S/C47H71FN2O9/c1-12-14-25-50(11)37-26-30(4)57-43(40(37)52)59-42-32(6)41(53)46(9,48)44(54)58-38(13-2)47(10,55)36-24-23-35(22-18-21-34-19-16-15-17-20-34)28-56-45(42,8)27-29(3)39(31(36)5)49-33(7)51/h15-22,29-32,36-38,40,42-43,52,55H,12-14,23-28H2,1-11H3/b21-18+,35-22+,49-39+/t29-,30-,31-,32+,36-,37+,38-,40-,42-,43+,45-,46+,47+/m1/s1
• InChIKey: BOIBIMCZTXTUFH-NSKMFJTDSA-N
• XLogP: 7.46
• TPSA: 144.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 89274768) is N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CCCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3CC/C(=C\C=C\c4ccccc4)CO[C@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@@H]3C)[C@@H]1O.

What is the InChIKey of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is BOIBIMCZTXTUFH-NSKMFJTDSA-N. The full InChI is InChI=1S/C47H71FN2O9/c1-12-14-25-50(11)37-26-30(4)57-43(40(37)52)59-42-32(6)41(53)46(9,48)44(54)58-38(13-2)47(10,55)36-24-23-35(22-18-21-34-19-16-15-17-20-34)28-56-45(42,8)27-29(3)39(31(36)5)49-33(7)51/h15-22,29-32,36-38,40,42-43,52,55H,12-14,23-28H2,1-11H3/b21-18+,35-22+,49-39+/t29-,30-,31-,32+,36-,37+,38-,40-,42-,43+,45-,46+,47+/m1/s1.

What are the key properties of N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 827.09 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6S,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-[butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 89274768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).