7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

C57H92ClN5O17 — CID 58898564

About 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 58898564) has the molecular formula C57H92ClN5O17 and a molecular weight of 1154.83 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58898564
• Molecular Formula: C57H92ClN5O17
• Molecular Weight: 1154.83 g/mol
• Exact Mass: 1153.62
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)NCCCOCCNc3cc4c(=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](O)[C@]1(C)O
• InChI: InChI=1S/C57H92ClN5O17/c1-15-43-57(10,72)48(66)34(6)62(13)28-30(2)26-55(8,71)49(79-53-46(65)42(61(11)12)23-31(3)75-53)32(4)47(33(5)52(69)77-43)78-44-27-56(9,73-14)50(35(7)76-44)80-54(70)60-19-16-21-74-22-20-59-40-24-37-41(25-39(40)58)63(36-17-18-36)29-38(45(37)64)51(67)68/h24-25,29-36,42-44,46-50,53,59,65-66,71-72H,15-23,26-28H2,1-14H3,(H,60,70)(H,67,68)/t30-,31-,32+,33-,34-,35+,42+,43-,44?,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1
• InChIKey: TXLSWWPNJMNYOK-JDKAHKEZSA-N
• XLogP: 5.15
• TPSA: 278.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	7
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-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 58898564) is 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)NCCCOCCNc3cc4c(=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](O)[C@]1(C)O.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is TXLSWWPNJMNYOK-JDKAHKEZSA-N. The full InChI is InChI=1S/C57H92ClN5O17/c1-15-43-57(10,72)48(66)34(6)62(13)28-30(2)26-55(8,71)49(79-53-46(65)42(61(11)12)23-31(3)75-53)32(4)47(33(5)52(69)77-43)78-44-27-56(9,73-14)50(35(7)76-44)80-54(70)60-19-16-21-74-22-20-59-40-24-37-41(25-39(40)58)63(36-17-18-36)29-38(45(37)64)51(67)68/h24-25,29-36,42-44,46-50,53,59,65-66,71-72H,15-23,26-28H2,1-14H3,(H,60,70)(H,67,68)/t30-,31-,32+,33-,34-,35+,42+,43-,44?,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1154.83 g/mol, XLogP of 5.15, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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]oxycarbonylamino]propoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58898564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).