6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid

C55H86F3N3O18S — CID 11665319

About 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid

6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid (PubChem CID 11665319) has the molecular formula C55H86F3N3O18S and a molecular weight of 1166.36 g/mol. Its IUPAC name is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
• PubChem CID: 11665319
• Molecular Formula: C55H86F3N3O18S
• Molecular Weight: 1166.36 g/mol
• Exact Mass: 1165.56
• IUPAC Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OS(=O)(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC(F)(F)F)[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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H86F3N3O18S/c1-15-40-54(10,69)46(65)31(4)42(62)29(2)25-52(8,72-13)47(78-51-44(64)39(60(11)12)23-30(3)74-51)32(5)45(33(6)50(68)76-40)77-41-26-53(9,73-14)48(34(7)75-41)79-80(70,71)22-21-59-20-16-17-35-18-19-38-36(24-35)43(63)37(49(66)67)27-61(38)28-55(56,57)58/h18-19,24,27,29-34,39-41,44-48,51,59,64-65,69H,15-17,20-23,25-26,28H2,1-14H3,(H,66,67)/t29-,30-,31+,32+,33-,34+,39+,40-,41+,44-,45+,46-,47-,48+,51+,52-,53-,54-/m1/s1
• InChIKey: FSCSZGJLEOWITG-JWIOFCTMSA-N
• XLogP: 4.59
• TPSA: 277.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.36
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid (CID 11665319) is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OS(=O)(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC(F)(F)F)[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)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?

The InChIKey is FSCSZGJLEOWITG-JWIOFCTMSA-N. The full InChI is InChI=1S/C55H86F3N3O18S/c1-15-40-54(10,69)46(65)31(4)42(62)29(2)25-52(8,72-13)47(78-51-44(64)39(60(11)12)23-30(3)74-51)32(5)45(33(6)50(68)76-40)77-41-26-53(9,73-14)48(34(7)75-41)79-80(70,71)22-21-59-20-16-17-35-18-19-38-36(24-35)43(63)37(49(66)67)27-61(38)28-55(56,57)58/h18-19,24,27,29-34,39-41,44-48,51,59,64-65,69H,15-17,20-23,25-26,28H2,1-14H3,(H,66,67)/t29-,30-,31+,32+,33-,34+,39+,40-,41+,44-,45+,46-,47-,48+,51+,52-,53-,54-/m1/s1.

What are the key properties of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?

6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid has a molecular weight of 1166.36 g/mol, XLogP of 4.59, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 11665319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).