7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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

C56H91ClN4O18 — CID 59821999

About 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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 59821999) has the molecular formula C56H91ClN4O18 and a molecular weight of 1143.81 g/mol. Its IUPAC name is 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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: 59821999
• Molecular Formula: C56H91ClN4O18
• Molecular Weight: 1143.81 g/mol
• Exact Mass: 1142.60
• IUPAC Name: 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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(CC)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H91ClN4O18/c1-15-42-56(11,70)48(65)34(7)60(13)28-30(3)26-54(9,69)49(79-53-46(64)40(58-12)23-31(4)74-53)32(5)47(33(6)52(68)76-42)78-44-27-55(10,71-14)50(35(8)75-44)77-43(62)17-19-72-21-22-73-20-18-59-39-24-36-41(25-38(39)57)61(16-2)29-37(45(36)63)51(66)67/h24-25,29-35,40,42,44,46-50,53,58-59,64-65,69-70H,15-23,26-28H2,1-14H3,(H,66,67)/t30-,31-,32+,33-,34-,35+,40+,42-,44+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1
• InChIKey: AWMXMNCXURNHIV-OGBDDEALSA-N
• XLogP: 4.33
• TPSA: 284.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.81
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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 59821999) is 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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(CC)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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 AWMXMNCXURNHIV-OGBDDEALSA-N. The full InChI is InChI=1S/C56H91ClN4O18/c1-15-42-56(11,70)48(65)34(7)60(13)28-30(3)26-54(9,69)49(79-53-46(64)40(58-12)23-31(4)74-53)32(5)47(33(6)52(68)76-42)78-44-27-55(10,71-14)50(35(8)75-44)77-43(62)17-19-72-21-22-73-20-18-59-39-24-36-41(25-38(39)57)61(16-2)29-37(45(36)63)51(66)67/h24-25,29-35,40,42,44,46-50,53,58-59,64-65,69-70H,15-23,26-28H2,1-14H3,(H,66,67)/t30-,31-,32+,33-,34-,35+,40+,42-,44+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1.

What are the key properties of 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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 1143.81 g/mol, XLogP of 4.33, 20 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-ethyl-6-[2-[2-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-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 59821999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).