7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C52H84N4O18S — CID 89201195

About 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid

7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 89201195) has the molecular formula C52H84N4O18S and a molecular weight of 1085.32 g/mol. Its IUPAC name is 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89201195
• Molecular Formula: C52H84N4O18S
• Molecular Weight: 1085.32 g/mol
• Exact Mass: 1084.55
• IUPAC Name: 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-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](OS(=O)(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(O)[C@]1(C)O
• InChI: InChI=1S/C52H84N4O18S/c1-15-38-52(10,64)44(60)40(57)28(3)25-50(8,67-13)45(73-49-42(59)37(55(11)12)23-29(4)69-49)30(5)43(31(6)48(63)71-38)72-39-26-51(9,68-14)46(32(7)70-39)74-75(65,66)22-21-53-19-20-54-33-17-18-34-36(24-33)56(16-2)27-35(41(34)58)47(61)62/h17-18,24,27-32,37-39,42-46,49,53-54,59-60,64H,15-16,19-23,25-26H2,1-14H3,(H,61,62)/t28-,29-,30+,31-,32+,37?,38-,39+,42-,43+,44?,45-,46+,49+,50-,51-,52-/m1/s1
• InChIKey: ZPGRTIPARRGPRV-RAJSEDCGSA-N
• XLogP: 2.89
• TPSA: 289.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.32
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 89201195) is 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-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](OS(=O)(=O)CCNCCNc3ccc4c(=O)c(C(=O)O)cn(CC)c4c3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(O)[C@]1(C)O.

What is the InChIKey of 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ZPGRTIPARRGPRV-RAJSEDCGSA-N. The full InChI is InChI=1S/C52H84N4O18S/c1-15-38-52(10,64)44(60)40(57)28(3)25-50(8,67-13)45(73-49-42(59)37(55(11)12)23-29(4)69-49)30(5)43(31(6)48(63)71-38)72-39-26-51(9,68-14)46(32(7)70-39)74-75(65,66)22-21-53-19-20-54-33-17-18-34-36(24-33)56(16-2)27-35(41(34)58)47(61)62/h17-18,24,27-32,37-39,42-46,49,53-54,59-60,64H,15-16,19-23,25-26H2,1-14H3,(H,61,62)/t28-,29-,30+,31-,32+,37?,38-,39+,42-,43+,44?,45-,46+,49+,50-,51-,52-/m1/s1.

What are the key properties of 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1085.32 g/mol, XLogP of 2.89, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,12S,13R)-6-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-11,12-dihydroxy-7-methoxy-3,5,7,9,12-pentamethyl-2,10-dioxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethylamino]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89201195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).