1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

C57H92N4O18 — CID 89060319

About 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 89060319) has the molecular formula C57H92N4O18 and a molecular weight of 1121.37 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89060319
• Molecular Formula: C57H92N4O18
• Molecular Weight: 1121.37 g/mol
• Exact Mass: 1120.64
• IUPAC Name: 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2O[C@H](C)O[C@H](C2C)[C@]1(C)O
• InChI: InChI=1S/C57H92N4O18/c1-17-42-57(11,69)49-32(4)46(74-36(8)75-49)30(2)27-55(9,68)48(78-53-45(63)41(59(12)13)25-31(3)72-53)33(5)47(34(6)52(66)76-42)77-43-28-56(10,70-16)50(35(7)73-43)79-54(67)58-22-24-71-23-18-19-37-20-21-40-38(26-37)44(62)39(51(64)65)29-61(40)60(14)15/h20-21,26,29-36,41-43,45-50,53,63,68-69H,17-19,22-25,27-28H2,1-16H3,(H,58,67)(H,64,65)/t30-,31-,32?,33+,34-,35+,36+,41+,42-,43+,45-,46+,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1
• InChIKey: HZSPDZITFZBKDQ-LKJAFTBVSA-N
• XLogP: 4.58
• TPSA: 264.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.37
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (CID 89060319) is 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2O[C@H](C)O[C@H](C2C)[C@]1(C)O.

What is the InChIKey of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HZSPDZITFZBKDQ-LKJAFTBVSA-N. The full InChI is InChI=1S/C57H92N4O18/c1-17-42-57(11,69)49-32(4)46(74-36(8)75-49)30(2)27-55(9,68)48(78-53-45(63)41(59(12)13)25-31(3)72-53)33(5)47(34(6)52(66)76-42)77-43-28-56(10,70-16)50(35(7)73-43)79-54(67)58-22-24-71-23-18-19-37-20-21-40-38(26-37)44(62)39(51(64)65)29-61(40)60(14)15/h20-21,26,29-36,41-43,45-50,53,63,68-69H,17-19,22-25,27-28H2,1-16H3,(H,58,67)(H,64,65)/t30-,31-,32?,33+,34-,35+,36+,41+,42-,43+,45-,46+,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1.

What are the key properties of 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1121.37 g/mol, XLogP of 4.58, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-6-[3-[2-[[(2S,3S,4R,6R)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,17-heptamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89060319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).