(1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione

C53H78FN7O10 — CID 145468136

About (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione

(1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione (PubChem CID 145468136) has the molecular formula C53H78FN7O10 and a molecular weight of 992.24 g/mol. Its IUPAC name is (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione.

Molecular Properties

• Compound Name: (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione
• PubChem CID: 145468136
• Molecular Formula: C53H78FN7O10
• Molecular Weight: 992.24 g/mol
• Exact Mass: 991.58
• IUPAC Name: (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione
• 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)[C@H](OC)c4ccc(-c5ccc(C)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@@H]2NCCN3C4OC4O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C53H78FN7O10/c1-13-41-53(9)46-32(5)42(55-21-23-60(46)48-51(70-48)71-53)29(2)25-52(8,66-12)47(33(6)43(62)34(7)49(64)68-41)69-50-44(63)39(24-31(4)67-50)59(10)22-20-38-28-61(58-57-38)40(26-54)45(65-11)36-18-16-35(17-19-36)37-15-14-30(3)56-27-37/h14-19,27-29,31-34,39-42,44-48,50-51,55,63H,13,20-26H2,1-12H3/t29-,31-,32+,33+,34-,39+,40-,41-,42+,44-,45-,46-,47-,48?,50+,51?,52-,53-/m1/s1
• InChIKey: WMFJFNZWZFIJJI-XYSOWJOOSA-N
• XLogP: 5.63
• TPSA: 184.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.24
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione?

The IUPAC name of (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione (CID 145468136) is (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione.

What is the SMILES notation for (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione?

The canonical SMILES for (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione 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)[C@H](OC)c4ccc(-c5ccc(C)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)[C@@H]2NCCN3C4OC4O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione?

The InChIKey is WMFJFNZWZFIJJI-XYSOWJOOSA-N. The full InChI is InChI=1S/C53H78FN7O10/c1-13-41-53(9)46-32(5)42(55-21-23-60(46)48-51(70-48)71-53)29(2)25-52(8,66-12)47(33(6)43(62)34(7)49(64)68-41)69-50-44(63)39(24-31(4)67-50)59(10)22-20-38-28-61(58-57-38)40(26-54)45(65-11)36-18-16-35(17-19-36)37-15-14-30(3)56-27-37/h14-19,27-29,31-34,39-42,44-48,50-51,55,63H,13,20-26H2,1-12H3/t29-,31-,32+,33+,34-,39+,40-,41-,42+,44-,45-,46-,47-,48?,50+,51?,52-,53-/m1/s1.

What are the key properties of (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione?

(1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione has a molecular weight of 992.24 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5R,6R,8R,11R,12S,21S,22R)-11-ethyl-5-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-2,4,6,8,12,21-hexamethyl-10,13,15-trioxa-17,20-diazatetracyclo[10.8.2.014,16.017,22]docosane-7,9-dione is sourced from PubChem (CID 145468136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).