(2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

C52H80FN7O14 — CID 89297445

About (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89297445) has the molecular formula C52H80FN7O14 and a molecular weight of 1046.24 g/mol. Its IUPAC name is (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89297445
• Molecular Formula: C52H80FN7O14
• Molecular Weight: 1046.24 g/mol
• Exact Mass: 1045.57
• IUPAC Name: (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-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[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CN(c5ccc(-n6cccc6)c(F)c5)C(=O)O4)nn3)[C@H]2O)[C@H](O)C[C@@H](C)CN(C)C[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H80FN7O14/c1-11-44-52(7,67)43(62)29-56(8)25-30(2)20-40(61)42(23-41(32(4)48(65)74-44)72-45-24-51(6,68-10)47(64)33(5)70-45)73-49-46(63)39(21-31(3)69-49)57(9)19-16-34-26-59(55-54-34)27-36-28-60(50(66)71-36)35-14-15-38(37(53)22-35)58-17-12-13-18-58/h12-15,17-18,22,26,30-33,36,39-47,49,61-64,67H,11,16,19-21,23-25,27-29H2,1-10H3/t30-,31-,32-,33+,36+,39+,40-,41+,42-,43-,44-,45+,46-,47+,49+,51-,52+/m1/s1
• InChIKey: YUGKTPBRQNWSBA-VKYAJUGJSA-N
• XLogP: 3.04
• TPSA: 245.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.24
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89297445) is (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-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[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(C[C@H]4CN(c5ccc(-n6cccc6)c(F)c5)C(=O)O4)nn3)[C@H]2O)[C@H](O)C[C@@H](C)CN(C)C[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is YUGKTPBRQNWSBA-VKYAJUGJSA-N. The full InChI is InChI=1S/C52H80FN7O14/c1-11-44-52(7,67)43(62)29-56(8)25-30(2)20-40(61)42(23-41(32(4)48(65)74-44)72-45-24-51(6,68-10)47(64)33(5)70-45)73-49-46(63)39(21-31(3)69-49)57(9)19-16-34-26-59(55-54-34)27-36-28-60(50(66)71-36)35-14-15-38(37(53)22-35)58-17-12-13-18-58/h12-15,17-18,22,26,30-33,36,39-47,49,61-64,67H,11,16,19-21,23-25,27-29H2,1-10H3/t30-,31-,32-,33+,36+,39+,40-,41+,42-,43-,44-,45+,46-,47+,49+,51-,52+/m1/s1.

What are the key properties of (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1046.24 g/mol, XLogP of 3.04, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]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-3,6,8,14-tetramethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89297445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).