7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid

C56H85ClN2O19 — CID 58966240

About 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 58966240) has the molecular formula C56H85ClN2O19 and a molecular weight of 1125.74 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58966240
• Molecular Formula: C56H85ClN2O19
• Molecular Weight: 1125.74 g/mol
• Exact Mass: 1124.54
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-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)CCOCCOc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@@H](C)[C@H](OC2OC(C)C[C@H](N(C)C)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)O
• InChI: InChI=1S/C56H85ClN2O19/c1-15-41-56(10,68)48(64)30(4)44(61)28(2)25-54(8,69-13)49(78-53-46(63)39(58(11)12)22-29(3)73-53)31(5)47(32(6)52(67)75-41)77-43-26-55(9,70-14)50(33(7)74-43)76-42(60)18-19-71-20-21-72-40-23-35-38(24-37(40)57)59(34-16-17-34)27-36(45(35)62)51(65)66/h23-24,27-34,39,41,43,46-50,53,63-64,68H,15-22,25-26H2,1-14H3,(H,65,66)/t28-,29?,30-,31+,32+,33-,39-,41-,43+,46-,47+,48+,49-,50+,53?,54?,55+,56?/m0/s1
• InChIKey: KFLWNXOWZJVVMX-SKBTYOPISA-N
• XLogP: 5.48
• TPSA: 266.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
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,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid (CID 58966240) is 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-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)CCOCCOc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@@H](C)[C@H](OC2OC(C)C[C@H](N(C)C)[C@@H]2O)C(C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)O.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KFLWNXOWZJVVMX-SKBTYOPISA-N. The full InChI is InChI=1S/C56H85ClN2O19/c1-15-41-56(10,68)48(64)30(4)44(61)28(2)25-54(8,69-13)49(78-53-46(63)39(58(11)12)22-29(3)73-53)31(5)47(32(6)52(67)75-41)77-43-26-55(9,70-14)50(33(7)74-43)76-42(60)18-19-71-20-21-72-40-23-35-38(24-37(40)57)59(34-16-17-34)27-36(45(35)62)51(65)66/h23-24,27-34,39,41,43,46-50,53,63-64,68H,15-22,25-26H2,1-14H3,(H,65,66)/t28-,29?,30-,31+,32+,33-,39-,41-,43+,46-,47+,48+,49-,50+,53?,54?,55+,56?/m0/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1125.74 g/mol, XLogP of 5.48, 18 rotatable bonds, 4 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,3R,4R,6S)-6-[[(3R,4R,5R,6S,9S,11R,12R,14S)-6-[(3S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58966240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).