[8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate

C84H107F4N13O17 — CID 162228002

About [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate

[8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate (PubChem CID 162228002) has the molecular formula C84H107F4N13O17 and a molecular weight of 1646.85 g/mol. Its IUPAC name is [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 162228002
• Molecular Formula: C84H107F4N13O17
• Molecular Weight: 1646.85 g/mol
• Exact Mass: 1645.78
• IUPAC Name: [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)C/C=C/CC[C@@H](NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)CCCCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)CNC(=O)CO4)C(=O)N3)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C82H106FN13O15.C2HF3O2/c1-50-74(102)88-63(30-27-59(98)18-10-9-13-41-96(4,5)6)75(103)89-64-44-54-16-14-17-55(42-54)47-85-71(101)49-111-68-35-40-94-73(68)78(106)92-72(51(2)97)77(105)91-65(43-53-22-28-60(110-7)29-23-53)80(108)95-39-15-36-82(95,3)81(109)84-37-34-52-20-24-56(25-21-52)62(87-70(100)33-32-69(99)86-50)19-11-8-12-38-93-48-57(45-66(79(94)107)90-76(64)104)61-46-58(83)26-31-67(61)93;3-2(4,5)1(6)7/h8,12,14,16-17,20-26,28-29,31,42,46,48,50-51,62-66,68,72-73,97H,9-11,13,15,18-19,27,30,32-41,43-45,47,49H2,1-7H3,(H8-,84,85,86,87,88,89,90,91,92,99,100,101,102,103,104,105,106,109);(H,6,7)/b12-8+;/t50-,51+,62+,63+,64-,65-,66-,68-,72-,73-,82-;/m0./s1
• InChIKey: YJDWGOYEZJXLRP-RVLCCQQBSA-N
• XLogP: 2.70
• TPSA: 403.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.85
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate (CID 162228002) is [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)C/C=C/CC[C@@H](NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)CCCCC[N+](C)(C)C)C(=O)N[C@@H](Cc5cccc(c5)CNC(=O)CO4)C(=O)N3)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is YJDWGOYEZJXLRP-RVLCCQQBSA-N. The full InChI is InChI=1S/C82H106FN13O15.C2HF3O2/c1-50-74(102)88-63(30-27-59(98)18-10-9-13-41-96(4,5)6)75(103)89-64-44-54-16-14-17-55(42-54)47-85-71(101)49-111-68-35-40-94-73(68)78(106)92-72(51(2)97)77(105)91-65(43-53-22-28-60(110-7)29-23-53)80(108)95-39-15-36-82(95,3)81(109)84-37-34-52-20-24-56(25-21-52)62(87-70(100)33-32-69(99)86-50)19-11-8-12-38-93-48-57(45-66(79(94)107)90-76(64)104)61-46-58(83)26-31-67(61)93;3-2(4,5)1(6)7/h8,12,14,16-17,20-26,28-29,31,42,46,48,50-51,62-66,68,72-73,97H,9-11,13,15,18-19,27,30,32-41,43-45,47,49H2,1-7H3,(H8-,84,85,86,87,88,89,90,91,92,99,100,101,102,103,104,105,106,109);(H,6,7)/b12-8+;/t50-,51+,62+,63+,64-,65-,66-,68-,72-,73-,82-;/m0./s1.

What are the key properties of [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate?

[8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 1646.85 g/mol, XLogP of 2.70, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(1R,10S,16S,19S,22S,26S,38S,41S,52E,62S,65R)-46-fluoro-19-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-10,62-dimethyl-9,15,18,21,29,39,57,60,63,66,69-undecaoxo-27-oxa-8,14,17,20,23,30,40,50,56,61,64,67-dodecazanonacyclo[36.17.12.22,5.123,41.132,36.143,50.010,14.022,26.044,49]doheptaconta-2(72),3,5(71),32,34,36(70),43(68),44(49),45,47,52-undecaen-65-yl]-6-oxooctyl]-trimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 162228002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).