6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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

C57H90N4O16S — CID 11815648

About 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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 11815648) has the molecular formula C57H90N4O16S and a molecular weight of 1119.43 g/mol. Its IUPAC name is 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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: 11815648
• Molecular Formula: C57H90N4O16S
• Molecular Weight: 1119.43 g/mol
• Exact Mass: 1118.61
• IUPAC Name: 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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@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]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C57H90N4O16S/c1-17-42-57(11)48(58-54(68)77-57)33(5)44(62)31(3)28-55(9,69-15)49(76-53-46(64)41(59(12)13)26-32(4)72-53)34(6)47(35(7)52(67)74-42)75-43-29-56(10,70-16)50(36(8)73-43)71-24-19-22-60(14)23-25-78-37-20-21-40-38(27-37)45(63)39(51(65)66)30-61(40)18-2/h20-21,27,30-36,41-43,46-50,53,64H,17-19,22-26,28-29H2,1-16H3,(H,58,68)(H,65,66)/t31-,32+,33+,34+,35-,36+,41-,42-,43+,46+,47+,48-,49-,50+,53-,55-,56-,57-/m1/s1
• InChIKey: QJYHQGZRJWVYPO-MPSFCAQYSA-N
• XLogP: 6.37
• TPSA: 232.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.43
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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 11815648) is 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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@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]2NC(=O)O[C@@]21C.

What is the InChIKey of 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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 QJYHQGZRJWVYPO-MPSFCAQYSA-N. The full InChI is InChI=1S/C57H90N4O16S/c1-17-42-57(11)48(58-54(68)77-57)33(5)44(62)31(3)28-55(9,69-15)49(76-53-46(64)41(59(12)13)26-32(4)72-53)34(6)47(35(7)52(67)74-42)75-43-29-56(10,70-16)50(36(8)73-43)71-24-19-22-60(14)23-25-78-37-20-21-40-38(27-37)45(63)39(51(65)66)30-61(40)18-2/h20-21,27,30-36,41-43,46-50,53,64H,17-19,22-26,28-29H2,1-16H3,(H,58,68)(H,65,66)/t31-,32+,33+,34+,35-,36+,41-,42-,43+,46+,47+,48-,49-,50+,53-,55-,56-,57-/m1/s1.

What are the key properties of 6-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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 1119.43 g/mol, XLogP of 6.37, 19 rotatable bonds, 3 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,7S,8R,9R,11R,13R,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-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 11815648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).