7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

C60H96ClN5O18 — CID 23181224

About 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23181224) has the molecular formula C60H96ClN5O18 and a molecular weight of 1210.90 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23181224
• Molecular Formula: C60H96ClN5O18
• Molecular Weight: 1210.90 g/mol
• Exact Mass: 1209.64
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-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](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[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/C60H96ClN5O18/c1-15-46-60(10)52(83-57(72)84-60)37(6)65(13)31-33(2)29-58(8,73)51(82-56-49(68)45(64(11)12)26-34(3)78-56)35(4)50(36(5)55(71)80-46)81-47-30-59(9,74-14)53(38(7)79-47)77-23-19-62-18-21-75-24-25-76-22-20-63-43-27-40-44(28-42(43)61)66(39-16-17-39)32-41(48(40)67)54(69)70/h27-28,32-39,45-47,49-53,56,62-63,68,73H,15-26,29-31H2,1-14H3,(H,69,70)/t33-,34-,35+,36-,37-,38+,45+,46-,47+,49-,50+,51+,52+,53+,56+,58-,59-,60-/m1/s1
• InChIKey: DQMHCUIIPVWQMP-RVIOXXBTSA-N
• XLogP: 5.84
• TPSA: 265.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.90
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 23181224) is 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-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](OCCNCCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[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 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DQMHCUIIPVWQMP-RVIOXXBTSA-N. The full InChI is InChI=1S/C60H96ClN5O18/c1-15-46-60(10)52(83-57(72)84-60)37(6)65(13)31-33(2)29-58(8,73)51(82-56-49(68)45(64(11)12)26-34(3)78-56)35(4)50(36(5)55(71)80-46)81-47-30-59(9,74-14)53(38(7)79-47)77-23-19-62-18-21-75-24-25-76-22-20-63-43-27-40-44(28-42(43)61)66(39-16-17-39)32-41(48(40)67)54(69)70/h27-28,32-39,45-47,49-53,56,62-63,68,73H,15-26,29-31H2,1-14H3,(H,69,70)/t33-,34-,35+,36-,37-,38+,45+,46-,47+,49-,50+,51+,52+,53+,56+,58-,59-,60-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1210.90 g/mol, XLogP of 5.84, 23 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[2-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8S,9R,11R,14R,15S)-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]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23181224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).