1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid

C56H90N4O18 — CID 158735086

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

1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 158735086) has the molecular formula C56H90N4O18 and a molecular weight of 1107.35 g/mol. Its IUPAC name is 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 158735086
• Molecular Formula: C56H90N4O18
• Molecular Weight: 1107.35 g/mol
• Exact Mass: 1106.63
• IUPAC Name: 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-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)CCNCCCOc3ccc4c(=O)c(C(=O)O)cn(N(C)C)c4c3)[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)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H90N4O18/c1-17-41-56(10,69)48(65)32(4)44(62)30(2)27-54(8,70-15)49(78-53-46(64)40(58(11)12)25-31(3)73-53)33(5)47(34(6)52(68)75-41)77-43-28-55(9,71-16)50(35(7)74-43)76-42(61)21-23-57-22-18-24-72-36-19-20-37-39(26-36)60(59(13)14)29-38(45(37)63)51(66)67/h19-20,26,29-35,40-41,43,46-50,53,57,64-65,69H,17-18,21-25,27-28H2,1-16H3,(H,66,67)/t30-,31-,32-,33+,34-,35+,40+,41-,43+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1
• InChIKey: ILOSCSOAQJBTFI-AKKNVHJZSA-N
• XLogP: 3.65
• TPSA: 272.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.35
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid (CID 158735086) is 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-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)CCNCCCOc3ccc4c(=O)c(C(=O)O)cn(N(C)C)c4c3)[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)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ILOSCSOAQJBTFI-AKKNVHJZSA-N. The full InChI is InChI=1S/C56H90N4O18/c1-17-41-56(10,69)48(65)32(4)44(62)30(2)27-54(8,70-15)49(78-53-46(64)40(58(11)12)25-31(3)73-53)33(5)47(34(6)52(68)75-41)77-43-28-55(9,71-16)50(35(7)74-43)76-42(61)21-23-57-22-18-24-72-36-19-20-37-39(26-36)60(59(13)14)29-38(45(37)63)51(66)67/h19-20,26,29-35,40-41,43,46-50,53,57,64-65,69H,17-18,21-25,27-28H2,1-16H3,(H,66,67)/t30-,31-,32-,33+,34-,35+,40+,41-,43+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1.

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

1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1107.35 g/mol, XLogP of 3.65, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-7-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-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-oxopropyl]amino]propoxy]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 158735086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).