6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C58H96N4O18 — CID 11686790

About 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 11686790) has the molecular formula C58H96N4O18 and a molecular weight of 1137.42 g/mol. Its IUPAC name is 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11686790
• Molecular Formula: C58H96N4O18
• Molecular Weight: 1137.42 g/mol
• Exact Mass: 1136.67
• IUPAC Name: 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-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)NCCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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/C58H96N4O18/c1-16-44-58(11,71)49(65)37(7)61(14)31-33(3)29-56(9,70)50(79-54-47(64)43(60(12)13)27-34(4)75-54)35(5)48(36(6)53(68)77-44)78-45-30-57(10,72-15)51(38(8)76-45)80-55(69)59-22-24-74-26-25-73-23-18-19-39-20-21-42-40(28-39)46(63)41(52(66)67)32-62(42)17-2/h20-21,28,32-38,43-45,47-51,54,64-65,70-71H,16-19,22-27,29-31H2,1-15H3,(H,59,69)(H,66,67)/t33-,34-,35+,36-,37-,38+,43+,44-,45+,47-,48+,49-,50-,51+,54+,56-,57-,58-/m1/s1
• InChIKey: BEYXMJLFNAKQOH-FHDSBHSHSA-N
• XLogP: 4.33
• TPSA: 275.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.42
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	6
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 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 11686790) is 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-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)NCCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BEYXMJLFNAKQOH-FHDSBHSHSA-N. The full InChI is InChI=1S/C58H96N4O18/c1-16-44-58(11,71)49(65)37(7)61(14)31-33(3)29-56(9,70)50(79-54-47(64)43(60(12)13)27-34(4)75-54)35(5)48(36(6)53(68)77-44)78-45-30-57(10,72-15)51(38(8)76-45)80-55(69)59-22-24-74-26-25-73-23-18-19-39-20-21-42-40(28-39)46(63)41(52(66)67)32-62(42)17-2/h20-21,28,32-38,43-45,47-51,54,64-65,70-71H,16-19,22-27,29-31H2,1-15H3,(H,59,69)(H,66,67)/t33-,34-,35+,36-,37-,38+,43+,44-,45+,47-,48+,49-,50-,51+,54+,56-,57-,58-/m1/s1.

What are the key properties of 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1137.42 g/mol, XLogP of 4.33, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[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]oxycarbonylamino]ethoxy]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11686790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).