1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C57H87FN4O17 — CID 173485536

About 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 173485536) has the molecular formula C57H87FN4O17 and a molecular weight of 1119.33 g/mol. Its IUPAC name is 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 173485536
• Molecular Formula: C57H87FN4O17
• Molecular Weight: 1119.33 g/mol
• Exact Mass: 1118.61
• IUPAC Name: 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2CC(C)(OC)[C@@H](OCCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[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]2OC(=O)O[C@@]12C
• InChI: InChI=1S/C57H87FN4O17/c1-16-42-57(10)49(78-54(69)79-57)31(4)44(63)29(2)26-55(8,70-14)48(77-53-46(65)41(60(11)12)23-30(3)73-53)32(5)47(33(6)52(68)75-42)76-43-27-56(9,71-15)50(34(7)74-43)72-22-21-61(13)20-19-59-39-25-40-36(24-38(39)58)45(64)37(51(66)67)28-62(40)35-17-18-35/h24-25,28-35,41-43,46-50,53,59,65H,16-23,26-27H2,1-15H3,(H,66,67)/t29-,30-,31-,32+,33+,34+,41+,42-,43-,46+,47+,48-,49+,50-,53+,55?,56?,57-/m0/s1
• InChIKey: WRHHBMQJGBICTG-ZYSUJLARSA-N
• XLogP: 6.18
• TPSA: 241.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.33
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 173485536) is 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2CC(C)(OC)[C@@H](OCCN(C)CCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[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]2OC(=O)O[C@@]12C.

What is the InChIKey of 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WRHHBMQJGBICTG-ZYSUJLARSA-N. The full InChI is InChI=1S/C57H87FN4O17/c1-16-42-57(10)49(78-54(69)79-57)31(4)44(63)29(2)26-55(8,70-14)48(77-53-46(65)41(60(11)12)23-30(3)73-53)32(5)47(33(6)52(68)75-42)76-43-27-56(9,71-15)50(34(7)74-43)72-22-21-61(13)20-19-59-39-25-40-36(24-38(39)58)45(64)37(51(66)67)28-62(40)35-17-18-35/h24-25,28-35,41-43,46-50,53,59,65H,16-23,26-27H2,1-15H3,(H,66,67)/t29-,30-,31-,32+,33+,34+,41+,42-,43-,46+,47+,48-,49+,50-,53+,55?,56?,57-/m0/s1.

What are the key properties of 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1119.33 g/mol, XLogP of 6.18, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[2-[2-[(2R,3S,6R)-6-[[(1S,2S,5R,6R,7R,8S,11S,13R,14R)-8-[(2R,3R,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-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl-methylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 173485536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).