(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C57H92FN6O15+ — CID 148828544

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 148828544) has the molecular formula C57H92FN6O15+ and a molecular weight of 1120.39 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 148828544
• Molecular Formula: C57H92FN6O15+
• Molecular Weight: 1120.39 g/mol
• Exact Mass: 1119.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C57H92FN6O15/c1-15-45-57(10,71)50(67)36(6)62(12)28-32(2)25-55(8,70)52(34(4)48(35(5)53(69)77-45)78-46-26-56(9,74-14)51(68)37(7)76-46)79-54-47(66)43(24-33(3)75-54)61(11)23-22-41-30-63(60-59-41)44(27-58)49(73-13)39-18-16-38(17-19-39)40-20-21-42(31-65)64(72)29-40/h16-21,29-30,32-37,43-52,54,65-68,70-72H,15,22-28,31H2,1-14H3/q+1/t32-,33-,34+,35-,36-,37+,43+,44-,45-,46+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1
• InChIKey: OTFHTNCGSAFQKM-QSDFIURKSA-N
• XLogP: 3.69
• TPSA: 264.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.39
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 148828544) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-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)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is OTFHTNCGSAFQKM-QSDFIURKSA-N. The full InChI is InChI=1S/C57H92FN6O15/c1-15-45-57(10,71)50(67)36(6)62(12)28-32(2)25-55(8,70)52(34(4)48(35(5)53(69)77-45)78-46-26-56(9,74-14)51(68)37(7)76-46)79-54-47(66)43(24-33(3)75-54)61(11)23-22-41-30-63(60-59-41)44(27-58)49(73-13)39-18-16-38(17-19-39)40-20-21-42(31-65)64(72)29-40/h16-21,29-30,32-37,43-52,54,65-68,70-72H,15,22-28,31H2,1-14H3/q+1/t32-,33-,34+,35-,36-,37+,43+,44-,45-,46+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1120.39 g/mol, XLogP of 3.69, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(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-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 148828544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).