(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one

C60H96FN6O16+ — CID 25150968

About (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one (PubChem CID 25150968) has the molecular formula C60H96FN6O16+ and a molecular weight of 1176.45 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one
• PubChem CID: 25150968
• Molecular Formula: C60H96FN6O16+
• Molecular Weight: 1176.45 g/mol
• Exact Mass: 1175.69
• IUPAC Name: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-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(CO)[n+](O)c5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C60H96FN6O16/c1-17-47-60(12,73)53(70)36(6)49(63-83-33(2)3)34(4)27-59(11,77-16)55(37(7)51(38(8)56(72)80-47)81-48-28-58(10,76-15)54(71)39(9)79-48)82-57-50(69)45(26-35(5)78-57)65(13)25-24-43-31-66(64-62-43)46(29-61)52(75-14)41-20-18-40(19-21-41)42-22-23-44(32-68)67(74)30-42/h18-23,30-31,33-39,45-48,50-55,57,68-71,73-74H,17,24-29,32H2,1-16H3/q+1/b63-49+/t34-,35-,36+,37+,38-,39+,45+,46-,47-,48+,50-,51+,52-,53-,54+,55-,57+,58-,59-,60-/m1/s1
• InChIKey: MYCQZQMDKUCYGL-RJRUSYBZSA-N
• XLogP: 5.44
• TPSA: 271.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.45
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one (CID 25150968) is (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one.

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

The canonical SMILES for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-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(CO)[n+](O)c5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one?

The InChIKey is MYCQZQMDKUCYGL-RJRUSYBZSA-N. The full InChI is InChI=1S/C60H96FN6O16/c1-17-47-60(12,73)53(70)36(6)49(63-83-33(2)3)34(4)27-59(11,77-16)55(37(7)51(38(8)56(72)80-47)81-48-28-58(10,76-15)54(71)39(9)79-48)82-57-50(69)45(26-35(5)78-57)65(13)25-24-43-31-66(64-62-43)46(29-61)52(75-14)41-20-18-40(19-21-41)42-22-23-44(32-68)67(74)30-42/h18-23,30-31,33-39,45-48,50-55,57,68-71,73-74H,17,24-29,32H2,1-16H3/q+1/b63-49+/t34-,35-,36+,37+,38-,39+,45+,46-,47-,48+,50-,51+,52-,53-,54+,55-,57+,58-,59-,60-/m1/s1.

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

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one has a molecular weight of 1176.45 g/mol, XLogP of 5.44, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[1-hydroxy-6-(hydroxymethyl)pyridin-1-ium-3-yl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-propan-2-yloxyimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 25150968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).