[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C94H120F2N6O26 — CID 161319991

About [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 161319991) has the molecular formula C94H120F2N6O26 and a molecular weight of 1788.01 g/mol. Its IUPAC name is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 161319991
• Molecular Formula: C94H120F2N6O26
• Molecular Weight: 1788.01 g/mol
• Exact Mass: 1786.82
• IUPAC Name: [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4[C@@](C)(CC[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CC(N(C)C)C4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C49H65FN4O13.C45H55FN2O13/c1-26-31(62-43(58)37(56)36(35-30(50)17-14-20-51-35)52-44(59)67-45(3,4)5)21-49(60)41(65-42(57)28-15-12-11-13-16-28)39-47(8,19-18-32-48(39,25-61-32)66-27(2)55)40-38(34(26)46(49,6)7)63-33(64-40)24-54-22-29(23-54)53(9)10;1-10-29-57-34-30-23(2)27(56-39(52)33(50)32(31-26(46)17-14-20-47-31)48-40(53)61-41(4,5)6)21-45(54,42(30,7)8)37(59-38(51)25-15-12-11-13-16-25)35-43(9,36(34)58-29)19-18-28-44(35,22-55-28)60-24(3)49/h11-17,20,29,31-33,36-41,56,60H,18-19,21-25H2,1-10H3,(H,52,59);10-17,20,27-29,32-37,50,54H,1,18-19,21-22H2,2-9H3,(H,48,53)/t31-,32+,33+,36-,37+,38+,39-,40+,41-,47+,48-,49+;27-,28+,29+,32-,33+,34+,35-,36+,37-,43+,44-,45+/m00/s1
• InChIKey: VJZYJKMYZUGLPF-PBLCTDSKSA-N
• XLogP: 9.44
• TPSA: 403.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1788.01
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 161319991) is [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is C=C[C@@H]1O[C@@H]2C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]4[C@@](C)(CC[C@H]5OC[C@]54OC(C)=O)[C@@H]2O1)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)[C@@H]3O[C@H](CN4CC(N(C)C)C4)O[C@@H]3C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ncccc4F)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

What is the InChIKey of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is VJZYJKMYZUGLPF-PBLCTDSKSA-N. The full InChI is InChI=1S/C49H65FN4O13.C45H55FN2O13/c1-26-31(62-43(58)37(56)36(35-30(50)17-14-20-51-35)52-44(59)67-45(3,4)5)21-49(60)41(65-42(57)28-15-12-11-13-16-28)39-47(8,19-18-32-48(39,25-61-32)66-27(2)55)40-38(34(26)46(49,6)7)63-33(64-40)24-54-22-29(23-54)53(9)10;1-10-29-57-34-30-23(2)27(56-39(52)33(50)32(31-26(46)17-14-20-47-31)48-40(53)61-41(4,5)6)21-45(54,42(30,7)8)37(59-38(51)25-15-12-11-13-16-25)35-43(9,36(34)58-29)19-18-28-44(35,22-55-28)60-24(3)49/h11-17,20,29,31-33,36-41,56,60H,18-19,21-25H2,1-10H3,(H,52,59);10-17,20,27-29,32-37,50,54H,1,18-19,21-22H2,2-9H3,(H,48,53)/t31-,32+,33+,36-,37+,38+,39-,40+,41-,47+,48-,49+;27-,28+,29+,32-,33+,34+,35-,36+,37-,43+,44-,45+/m00/s1.

What are the key properties of [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 1788.01 g/mol, XLogP of 9.44, 20 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[[3-(dimethylamino)azetidin-1-yl]methyl]-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-ethenyl-18-[(2R,3S)-3-(3-fluoro-2-pyridinyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 161319991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).