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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid

C57H92N6O16 — CID 90720284

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]oxyethyl-methylamino]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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid (PubChem CID 90720284) has the molecular formula C57H92N6O16 and a molecular weight of 1117.39 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]oxyethyl-methylamino]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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90720284
• Molecular Formula: C57H92N6O16
• Molecular Weight: 1117.39 g/mol
• Exact Mass: 1116.66
• 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]oxyethyl-methylamino]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](OCCN(C)CCCc3ccc4c(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/C57H92N6O16/c1-17-43-57(10,71)49(66)34(4)45(59-74-25-22-58)32(2)29-55(8,70)50(79-54-47(65)42(60(11)12)27-33(3)75-54)35(5)48(36(6)53(69)77-43)78-44-30-56(9,72-16)51(37(7)76-44)73-26-24-62(15)23-18-19-38-20-21-41-39(28-38)46(64)40(52(67)68)31-63(41)61(13)14/h20-21,28,31-37,42-44,47-51,54,65-66,70-71H,17-19,23-27,29-30H2,1-16H3,(H,67,68)/t32-,33-,34-,35+,36-,37+,42+,43-,44+,47-,48+,49-,50-,51+,54+,55-,56-,57-/m1/s1
• InChIKey: ORQIXHQMVUVRJF-LEZKGAJLSA-N
• XLogP: 3.91
• TPSA: 277.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.39
LogP ≤ 5	3.91
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-[(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]oxyethyl-methylamino]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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid (CID 90720284) 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]oxyethyl-methylamino]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]oxyethyl-methylamino]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]oxyethyl-methylamino]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](OCCN(C)CCCc3ccc4c(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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ORQIXHQMVUVRJF-LEZKGAJLSA-N. The full InChI is InChI=1S/C57H92N6O16/c1-17-43-57(10,71)49(66)34(4)45(59-74-25-22-58)32(2)29-55(8,70)50(79-54-47(65)42(60(11)12)27-33(3)75-54)35(5)48(36(6)53(69)77-43)78-44-30-56(9,72-16)51(37(7)76-44)73-26-24-62(15)23-18-19-38-20-21-41-39(28-38)46(64)40(52(67)68)31-63(41)61(13)14/h20-21,28,31-37,42-44,47-51,54,65-66,70-71H,17-19,23-27,29-30H2,1-16H3,(H,67,68)/t32-,33-,34-,35+,36-,37+,42+,43-,44+,47-,48+,49-,50-,51+,54+,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]oxyethyl-methylamino]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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1117.39 g/mol, XLogP of 3.91, 19 rotatable bonds, 5 hydrogen bond donors, and 21 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]oxyethyl-methylamino]propyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).