1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C56H88FN5O16 — CID 21457490

About 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 21457490) has the molecular formula C56H88FN5O16 and a molecular weight of 1106.34 g/mol. Its IUPAC name is 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 21457490
• Molecular Formula: C56H88FN5O16
• Molecular Weight: 1106.34 g/mol
• Exact Mass: 1105.62
• IUPAC Name: 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-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](OCCNCCNc3cc4c(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)(O)C[C@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C56H88FN5O16/c1-15-42-56(10)48(77-53(68)78-56)33(6)61(13)27-29(2)25-54(8,69)47(76-52-45(64)41(60(11)12)22-30(3)72-52)31(4)46(32(5)51(67)74-42)75-43-26-55(9,70-14)49(34(7)73-43)71-21-20-58-18-19-59-39-24-40-36(23-38(39)57)44(63)37(50(65)66)28-62(40)35-16-17-35/h23-24,28-35,41-43,45-49,52,58-59,64,69H,15-22,25-27H2,1-14H3,(H,65,66)/t29-,30+,31+,32+,33+,34-,41-,42-,43-,45+,46-,47+,48+,49-,52-,54+,55+,56+/m0/s1
• InChIKey: HMUVKWBLGLCVHT-FLKFMDFISA-N
• XLogP: 5.30
• TPSA: 247.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.34
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	5
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 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 21457490) is 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-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](OCCNCCNc3cc4c(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)(O)C[C@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C.

What is the InChIKey of 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HMUVKWBLGLCVHT-FLKFMDFISA-N. The full InChI is InChI=1S/C56H88FN5O16/c1-15-42-56(10)48(77-53(68)78-56)33(6)61(13)27-29(2)25-54(8,69)47(76-52-45(64)41(60(11)12)22-30(3)72-52)31(4)46(32(5)51(67)74-42)75-43-26-55(9,70-14)49(34(7)73-43)71-21-20-58-18-19-59-39-24-40-36(23-38(39)57)44(63)37(50(65)66)28-62(40)35-16-17-35/h23-24,28-35,41-43,45-49,52,58-59,64,69H,15-22,25-27H2,1-14H3,(H,65,66)/t29-,30+,31+,32+,33+,34-,41-,42-,43-,45+,46-,47+,48+,49-,52-,54+,55+,56+/m0/s1.

What are the key properties of 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1106.34 g/mol, XLogP of 5.30, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21457490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).