N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide

C47H71FN2O10 — CID 59725586

About N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide

N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide (PubChem CID 59725586) has the molecular formula C47H71FN2O10 and a molecular weight of 843.09 g/mol. Its IUPAC name is N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide
• PubChem CID: 59725586
• Molecular Formula: C47H71FN2O10
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.51
• IUPAC Name: N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OCC/C(=C\C=C\c3ccccc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C47H71FN2O10/c1-14-36-47(12,55)41-30(4)37(49-32(6)51)28(2)26-45(10,57-27-34(23-24-56-41)22-18-21-33-19-16-15-17-20-33)40(31(5)39(53)46(11,48)43(54)59-36)60-42-38(52)35(25-29(3)58-42)50(13)44(7,8)9/h15-22,28-31,35-36,38,40-42,52,55H,14,23-27H2,1-13H3/b21-18+,34-22+,49-37+/t28-,29-,30+,31+,35+,36-,38-,40-,41-,42+,45-,46+,47-/m1/s1
• InChIKey: TXUXKSTYNVVESZ-ZJKWSJIYSA-N
• XLogP: 6.84
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide?

The IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide (CID 59725586) is N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide?

The canonical SMILES for N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(C)(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@@H](OCC/C(=C\C=C\c3ccccc3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide?

The InChIKey is TXUXKSTYNVVESZ-ZJKWSJIYSA-N. The full InChI is InChI=1S/C47H71FN2O10/c1-14-36-47(12,55)41-30(4)37(49-32(6)51)28(2)26-45(10,57-27-34(23-24-56-41)22-18-21-33-19-16-15-17-20-33)40(31(5)39(53)46(11,48)43(54)59-36)60-42-38(52)35(25-29(3)58-42)50(13)44(7,8)9/h15-22,28-31,35-36,38,40-42,52,55H,14,23-27H2,1-13H3/b21-18+,34-22+,49-37+/t28-,29-,30+,31+,35+,36-,38-,40-,41-,42+,45-,46+,47-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide?

N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide has a molecular weight of 843.09 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6S,8R,9R,10R,13E,17S,19R)-9-[(2S,3R,4S,6R)-4-[tert-butyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,17,19-hexamethyl-5,7-dioxo-13-[(E)-3-phenylprop-2-enylidene]-4,11,16-trioxabicyclo[8.6.4]icosan-18-ylidene]acetamide is sourced from PubChem (CID 59725586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).