1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

C55H92N4O16 — CID 11557137

About 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 11557137) has the molecular formula C55H92N4O16 and a molecular weight of 1065.35 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11557137
• Molecular Formula: C55H92N4O16
• Molecular Weight: 1065.35 g/mol
• Exact Mass: 1064.65
• IUPAC Name: 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]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](OCCOCCCc3ccc4c(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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H92N4O16/c1-17-42-55(10,67)47(62)35(6)58(15)29-31(2)27-53(8,66)48(75-52-45(61)41(56(11)12)25-32(3)71-52)33(4)46(34(5)51(65)73-42)74-43-28-54(9,68-16)49(36(7)72-43)70-24-23-69-22-18-19-37-20-21-40-38(26-37)44(60)39(50(63)64)30-59(40)57(13)14/h20-21,26,30-36,41-43,45-49,52,61-62,66-67H,17-19,22-25,27-29H2,1-16H3,(H,63,64)/t31-,32-,33+,34-,35-,36+,41+,42-,43+,45-,46+,47-,48-,49+,52+,53-,54-,55-/m1/s1
• InChIKey: NMIIHDCZXAFHEF-VFWXPDLZSA-N
• XLogP: 3.79
• TPSA: 240.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.35
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (CID 11557137) is 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]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](OCCOCCCc3ccc4c(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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is NMIIHDCZXAFHEF-VFWXPDLZSA-N. The full InChI is InChI=1S/C55H92N4O16/c1-17-42-55(10,67)47(62)35(6)58(15)29-31(2)27-53(8,66)48(75-52-45(61)41(56(11)12)25-32(3)71-52)33(4)46(34(5)51(65)73-42)74-43-28-54(9,68-16)49(36(7)72-43)70-24-23-69-22-18-19-37-20-21-40-38(26-37)44(60)39(50(63)64)30-59(40)57(13)14/h20-21,26,30-36,41-43,45-49,52,61-62,66-67H,17-19,22-25,27-29H2,1-16H3,(H,63,64)/t31-,32-,33+,34-,35-,36+,41+,42-,43+,45-,46+,47-,48-,49+,52+,53-,54-,55-/m1/s1.

What are the key properties of 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1065.35 g/mol, XLogP of 3.79, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-6-[3-[2-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethoxy]propyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11557137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).