(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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C57H93FN6O17 — CID 25151362

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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 25151362) has the molecular formula C57H93FN6O17 and a molecular weight of 1153.39 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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 25151362
• Molecular Formula: C57H93FN6O17
• Molecular Weight: 1153.39 g/mol
• Exact Mass: 1152.66
• 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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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(C5=NOC(CO)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/C57H93FN6O17/c1-16-44-57(10,70)50(67)33(4)46(61-75-30-71-12)31(2)25-56(9,74-15)52(34(5)48(35(6)53(69)78-44)79-45-26-55(8,73-14)51(68)36(7)77-45)80-54-47(66)42(23-32(3)76-54)63(11)22-21-39-28-64(62-59-39)43(27-58)49(72-13)38-19-17-37(18-20-38)41-24-40(29-65)81-60-41/h17-20,28,31-36,40,42-45,47-52,54,65-68,70H,16,21-27,29-30H2,1-15H3/b61-46+/t31-,32-,33+,34+,35-,36+,40?,42+,43-,44-,45+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1
• InChIKey: AQSQQJJCZBIGKW-GCJISVKYSA-N
• XLogP: 4.44
• TPSA: 278.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.39
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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 (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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 25151362) 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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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(C5=NOC(CO)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 (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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is AQSQQJJCZBIGKW-GCJISVKYSA-N. The full InChI is InChI=1S/C57H93FN6O17/c1-16-44-57(10,70)50(67)33(4)46(61-75-30-71-12)31(2)25-56(9,74-15)52(34(5)48(35(6)53(69)78-44)79-45-26-55(8,73-14)51(68)36(7)77-45)80-54-47(66)42(23-32(3)76-54)63(11)22-21-39-28-64(62-59-39)43(27-58)49(72-13)38-19-17-37(18-20-38)41-24-40(29-65)81-60-41/h17-20,28,31-36,40,42-45,47-52,54,65-68,70H,16,21-27,29-30H2,1-15H3/b61-46+/t31-,32-,33+,34+,35-,36+,40?,42+,43-,44-,45+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 1153.39 g/mol, XLogP of 4.44, 21 rotatable bonds, 5 hydrogen bond donors, and 23 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-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-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-10-(methoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 25151362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).