(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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

C56H91FN10O14 — CID 58680999

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 58680999) has the molecular formula C56H91FN10O14 and a molecular weight of 1147.40 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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: 58680999
• Molecular Formula: C56H91FN10O14
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1146.67
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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[C@H]4CN(c5ccc(-n6cc(CN(C)C)nn6)c(F)c5)C(=O)O4)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/C56H91FN10O14/c1-16-44-56(10,74)48(69)35(6)64(14)25-31(2)23-54(8,73)50(33(4)47(34(5)51(71)79-44)80-45-24-55(9,75-15)49(70)36(7)77-45)81-52-46(68)43(21-32(3)76-52)63(13)20-19-37-27-65(60-58-37)29-40-30-66(53(72)78-40)39-17-18-42(41(57)22-39)67-28-38(59-61-67)26-62(11)12/h17-18,22,27-28,31-36,40,43-50,52,68-70,73-74H,16,19-21,23-26,29-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,40+,43+,44-,45+,46-,47+,48-,49+,50-,52+,54-,55-,56-/m1/s1
• InChIKey: YEVAMKDMPVAVRA-KFTVRUSPSA-N
• XLogP: 2.91
• TPSA: 274.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.40
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 58680999) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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[C@H]4CN(c5ccc(-n6cc(CN(C)C)nn6)c(F)c5)C(=O)O4)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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 YEVAMKDMPVAVRA-KFTVRUSPSA-N. The full InChI is InChI=1S/C56H91FN10O14/c1-16-44-56(10,74)48(69)35(6)64(14)25-31(2)23-54(8,73)50(33(4)47(34(5)51(71)79-44)80-45-24-55(9,75-15)49(70)36(7)77-45)81-52-46(68)43(21-32(3)76-52)63(13)20-19-37-27-65(60-58-37)29-40-30-66(53(72)78-40)39-17-18-42(41(57)22-39)67-28-38(59-61-67)26-62(11)12/h17-18,22,27-28,31-36,40,43-50,52,68-70,73-74H,16,19-21,23-26,29-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,40+,43+,44-,45+,46-,47+,48-,49+,50-,52+,54-,55-,56-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 1147.40 g/mol, XLogP of 2.91, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[[(5R)-3-[4-[4-[(dimethylamino)methyl]triazol-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-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 58680999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).