5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one

C58H91FN6O16 — CID 25152119

About 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one

5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one (PubChem CID 25152119) has the molecular formula C58H91FN6O16 and a molecular weight of 1147.39 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one
• PubChem CID: 25152119
• Molecular Formula: C58H91FN6O16
• Molecular Weight: 1147.39 g/mol
• Exact Mass: 1146.65
• IUPAC Name: 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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(=O)[nH]c5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C58H91FN6O16/c1-16-44-58(10,71)51(68)34(4)47(62-76-31-72-12)32(2)26-57(9,75-15)53(35(5)49(36(6)54(70)79-44)80-46-27-56(8,74-14)52(69)37(7)78-46)81-55-48(67)42(25-33(3)77-55)64(11)24-23-41-30-65(63-61-41)43(28-59)50(73-13)39-19-17-38(18-20-39)40-21-22-45(66)60-29-40/h17-22,29-30,32-37,42-44,46,48-53,55,67-69,71H,16,23-28,31H2,1-15H3,(H,60,66)/b62-47+/t32-,33-,34+,35+,36-,37+,42+,43-,44-,46+,48-,49+,50-,51-,52+,53-,55+,56-,57-,58-/m1/s1
• InChIKey: RHELCHWLAGLEPG-BYGFDKJFSA-N
• XLogP: 5.31
• TPSA: 269.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.39
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one?

The IUPAC name of 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one (CID 25152119) is 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one?

The canonical SMILES for 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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(=O)[nH]c5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCOC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one?

The InChIKey is RHELCHWLAGLEPG-BYGFDKJFSA-N. The full InChI is InChI=1S/C58H91FN6O16/c1-16-44-58(10,71)51(68)34(4)47(62-76-31-72-12)32(2)26-57(9,75-15)53(35(5)49(36(6)54(70)79-44)80-46-27-56(8,74-14)52(69)37(7)78-46)81-55-48(67)42(25-33(3)77-55)64(11)24-23-41-30-65(63-61-41)43(28-59)50(73-13)39-19-17-38(18-20-39)40-21-22-45(66)60-29-40/h17-22,29-30,32-37,42-44,46,48-53,55,67-69,71H,16,23-28,31H2,1-15H3,(H,60,66)/b62-47+/t32-,33-,34+,35+,36-,37+,42+,43-,44-,46+,48-,49+,50-,51-,52+,53-,55+,56-,57-,58-/m1/s1.

What are the key properties of 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one?

5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one has a molecular weight of 1147.39 g/mol, XLogP of 5.31, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1R,2S)-2-[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 25152119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).