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

C57H88ClN3O19 — CID 23315038

About 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23315038) has the molecular formula C57H88ClN3O19 and a molecular weight of 1154.79 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23315038
• Molecular Formula: C57H88ClN3O19
• Molecular Weight: 1154.79 g/mol
• Exact Mass: 1153.57
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(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(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C57H88ClN3O19/c1-15-42-57(11,70)49(65)31(5)45(59-74-16-2)29(3)26-55(9,69)50(80-54-47(64)40(60(12)13)23-30(4)75-54)32(6)48(33(7)53(68)77-42)79-44-27-56(10,71-14)51(34(8)76-44)78-43(62)19-20-72-21-22-73-41-24-36-39(25-38(41)58)61(35-17-18-35)28-37(46(36)63)52(66)67/h24-25,28-35,40,42,44,47-51,54,64-65,69-70H,15-23,26-27H2,1-14H3,(H,66,67)/b59-45+/t29-,30-,31+,32+,33-,34+,40+,42-,44+,47-,48?,49+,50-,51+,54+,55-,56-,57-/m1/s1
• InChIKey: GGWMTMWTSDQHBB-PITADXSLSA-N
• XLogP: 5.65
• TPSA: 282.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.79
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid (CID 23315038) is 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]-4-oxoquinoline-3-carboxylic acid is CCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(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(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@H]1C.

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

The InChIKey is GGWMTMWTSDQHBB-PITADXSLSA-N. The full InChI is InChI=1S/C57H88ClN3O19/c1-15-42-57(11,70)49(65)31(5)45(59-74-16-2)29(3)26-55(9,69)50(80-54-47(64)40(60(12)13)23-30(4)75-54)32(6)48(33(7)53(68)77-42)79-44-27-56(10,71-14)51(34(8)76-44)78-43(62)19-20-72-21-22-73-41-24-36-39(25-38(41)58)61(35-17-18-35)28-37(46(36)63)52(66)67/h24-25,28-35,40,42,44,47-51,54,64-65,69-70H,15-23,26-27H2,1-14H3,(H,66,67)/b59-45+/t29-,30-,31+,32+,33-,34+,40+,42-,44+,47-,48?,49+,50-,51+,54+,55-,56-,57-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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 1154.79 g/mol, XLogP of 5.65, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethoxyimino-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-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 23315038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).