6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C59H95N3O19 — CID 91081099

About 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 91081099) has the molecular formula C59H95N3O19 and a molecular weight of 1150.41 g/mol. Its IUPAC name is 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91081099
• Molecular Formula: C59H95N3O19
• Molecular Weight: 1150.41 g/mol
• Exact Mass: 1149.66
• IUPAC Name: 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CCON=C1[C@H](C)C[C@@](C)(O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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/C59H95N3O19/c1-16-44-59(12,71)51(66)35(6)47(60-75-18-3)33(4)30-57(10,70)52(81-56-49(65)43(61(13)14)28-34(5)76-56)36(7)50(37(8)55(69)78-44)80-46-31-58(11,72-15)53(38(9)77-46)79-45(63)23-25-74-27-26-73-24-19-20-39-21-22-42-40(29-39)48(64)41(54(67)68)32-62(42)17-2/h21-22,29,32-38,43-44,46,49-53,56,65-66,70-71H,16-20,23-28,30-31H2,1-15H3,(H,67,68)/t33-,34-,35+,36+,37-,38+,43+,44-,46?,49-,50+,51-,52-,53+,56?,57-,58-,59-/m1/s1
• InChIKey: SGHGQVNHIVZOSE-ABCLXQCRSA-N
• XLogP: 5.25
• TPSA: 282.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.41
LogP ≤ 5	5.25
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 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 91081099) is 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCON=C1[C@H](C)C[C@@](C)(O)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SGHGQVNHIVZOSE-ABCLXQCRSA-N. The full InChI is InChI=1S/C59H95N3O19/c1-16-44-59(12,71)51(66)35(6)47(60-75-18-3)33(4)30-57(10,70)52(81-56-49(65)43(61(13)14)28-34(5)76-56)36(7)50(37(8)55(69)78-44)80-46-31-58(11,72-15)53(38(9)77-46)79-45(63)23-25-74-27-26-73-24-19-20-39-21-22-42-40(29-39)48(64)41(54(67)68)32-62(42)17-2/h21-22,29,32-38,43-44,46,49-53,56,65-66,70-71H,16-20,23-28,30-31H2,1-15H3,(H,67,68)/t33-,34-,35+,36+,37-,38+,43+,44-,46?,49-,50+,51-,52-,53+,56?,57-,58-,59-/m1/s1.

What are the key properties of 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1150.41 g/mol, XLogP of 5.25, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(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]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91081099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).