7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

C59H95ClN4O17 — CID 59821941

About 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59821941) has the molecular formula C59H95ClN4O17 and a molecular weight of 1167.87 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59821941
• Molecular Formula: C59H95ClN4O17
• Molecular Weight: 1167.87 g/mol
• Exact Mass: 1166.64
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]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](OC(=O)CCOCCOCCNc3cc4c(=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]2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C59H95ClN4O17/c1-16-46-59(11,72)51(67)37(7)63(14)30-32(2)28-57(9,71)52(81-56-34(4)44(62(12)13)25-33(3)76-56)35(5)50(36(6)55(70)78-46)80-48-29-58(10,73-15)53(38(8)77-48)79-47(65)19-21-74-23-24-75-22-20-61-43-26-40-45(27-42(43)60)64(39-17-18-39)31-41(49(40)66)54(68)69/h26-27,31-39,44,46,48,50-53,56,61,67,71-72H,16-25,28-30H2,1-15H3,(H,68,69)/t32-,33-,34-,35+,36-,37-,38+,44+,46-,48+,50+,51-,52-,53+,56+,57-,58-,59-/m1/s1
• InChIKey: IQTBLPVEJNDFAD-AEEXMETNSA-N
• XLogP: 6.26
• TPSA: 255.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.87
LogP ≤ 5	6.26
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 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 59821941) is 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]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](OC(=O)CCOCCOCCNc3cc4c(=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]2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IQTBLPVEJNDFAD-AEEXMETNSA-N. The full InChI is InChI=1S/C59H95ClN4O17/c1-16-46-59(11,72)51(67)37(7)63(14)30-32(2)28-57(9,71)52(81-56-34(4)44(62(12)13)25-33(3)76-56)35(5)50(36(6)55(70)78-46)80-48-29-58(10,73-15)53(38(8)77-48)79-47(65)19-21-74-23-24-75-22-20-61-43-26-40-45(27-42(43)60)64(39-17-18-39)31-41(49(40)66)54(68)69/h26-27,31-39,44,46,48,50-53,56,61,67,71-72H,16-25,28-30H2,1-15H3,(H,68,69)/t32-,33-,34-,35+,36-,37-,38+,44+,46-,48+,50+,51-,52-,53+,56+,57-,58-,59-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1167.87 g/mol, XLogP of 6.26, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59821941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).