6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid

C57H90N6O18 — CID 91565435

About 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 91565435) has the molecular formula C57H90N6O18 and a molecular weight of 1147.37 g/mol. Its IUPAC name is 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91565435
• Molecular Formula: C57H90N6O18
• Molecular Weight: 1147.37 g/mol
• Exact Mass: 1146.63
• IUPAC Name: 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-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)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)C(=NOCC#N)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C57H90N6O18/c1-16-42-57(10,72)48(66)33(4)44(60-75-24-21-58)31(2)28-55(8,71)49(80-53-46(65)41(61(11)12)26-32(3)76-53)34(5)47(35(6)52(69)78-42)79-43-29-56(9,73-15)50(36(7)77-43)81-54(70)59-22-25-74-23-17-18-37-19-20-40-38(27-37)45(64)39(51(67)68)30-63(40)62(13)14/h19-20,27,30-36,41-43,46-50,53,65-66,71-72H,16-18,22-26,28-29H2,1-15H3,(H,59,70)(H,67,68)/t31-,32-,33-,34+,35-,36+,41+,42-,43+,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1
• InChIKey: UDBUPEJXYKKTKL-PXHNBKMFSA-N
• XLogP: 3.71
• TPSA: 312.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.37
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid (CID 91565435) is 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-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)NCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)C(=NOCC#N)[C@@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UDBUPEJXYKKTKL-PXHNBKMFSA-N. The full InChI is InChI=1S/C57H90N6O18/c1-16-42-57(10,72)48(66)33(4)44(60-75-24-21-58)31(2)28-55(8,71)49(80-53-46(65)41(61(11)12)26-32(3)76-53)34(5)47(35(6)52(69)78-42)79-43-29-56(9,73-15)50(36(7)77-43)81-54(70)59-22-25-74-23-17-18-37-19-20-40-38(27-37)45(64)39(51(67)68)30-63(40)62(13)14/h19-20,27,30-36,41-43,46-50,53,65-66,71-72H,16-18,22-26,28-29H2,1-15H3,(H,59,70)(H,67,68)/t31-,32-,33-,34+,35-,36+,41+,42-,43+,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1.

What are the key properties of 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1147.37 g/mol, XLogP of 3.71, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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]oxycarbonylamino]ethoxy]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91565435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).