6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C56H88N4O16S — CID 163510620

About 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 163510620) has the molecular formula C56H88N4O16S and a molecular weight of 1105.40 g/mol. Its IUPAC name is 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163510620
• Molecular Formula: C56H88N4O16S
• Molecular Weight: 1105.40 g/mol
• Exact Mass: 1104.59
• IUPAC Name: 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-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](OCCCN(C)CCSc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](CC2OCC[C@H](N(C)C)[C@H]2O)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C56H88N4O16S/c1-15-42-55(9)48(57-53(68)76-55)32(4)44(61)31(3)27-56(70-14,28-41-46(63)40(58(10)11)20-24-71-41)49(64)33(5)47(34(6)52(67)74-42)75-43-29-54(8,69-13)50(35(7)73-43)72-23-17-21-59(12)22-25-77-36-18-19-39-37(26-36)45(62)38(51(65)66)30-60(39)16-2/h18-19,26,30-35,40-43,46-50,63-64H,15-17,20-25,27-29H2,1-14H3,(H,57,68)(H,65,66)/t31-,32+,33+,34-,35+,40+,41?,42-,43+,46-,47+,48-,49-,50+,54-,55-,56+/m1/s1
• InChIKey: DCJVRAGRTNUGIQ-PLLGFBFQSA-N
• XLogP: 5.37
• TPSA: 243.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
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 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 163510620) is 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-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](OCCCN(C)CCSc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[C@H](C)[C@@H](O)[C@](CC2OCC[C@H](N(C)C)[C@H]2O)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DCJVRAGRTNUGIQ-PLLGFBFQSA-N. The full InChI is InChI=1S/C56H88N4O16S/c1-15-42-55(9)48(57-53(68)76-55)32(4)44(61)31(3)27-56(70-14,28-41-46(63)40(58(10)11)20-24-71-41)49(64)33(5)47(34(6)52(67)74-42)75-43-29-54(8,69-13)50(35(7)73-43)72-23-17-21-59(12)22-25-77-36-18-19-39-37(26-36)45(62)38(51(65)66)30-60(39)16-2/h18-19,26,30-35,40-43,46-50,63-64H,15-17,20-25,27-29H2,1-14H3,(H,57,68)(H,65,66)/t31-,32+,33+,34-,35+,40+,41?,42-,43+,46-,47+,48-,49-,50+,54-,55-,56+/m1/s1.

What are the key properties of 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1105.40 g/mol, XLogP of 5.37, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7R,8R,9S,11R,13R,14R)-9-[[(3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]methyl]-2-ethyl-8-hydroxy-9-methoxy-1,5,7,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163510620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).