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

C53H84N4O17S — CID 89068824

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

1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 89068824) has the molecular formula C53H84N4O17S and a molecular weight of 1081.33 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89068824
• Molecular Formula: C53H84N4O17S
• Molecular Weight: 1081.33 g/mol
• Exact Mass: 1080.56
• IUPAC Name: 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-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)CCNCCSc3ccc4c(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)(OC)C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H84N4O17S/c1-16-38-53(9,66)45(62)41(59)28(2)25-51(7,67-14)46(74-50-43(61)37(55(10)11)23-29(3)69-50)30(4)44(31(5)49(65)71-38)73-40-26-52(8,68-15)47(32(6)70-40)72-39(58)19-20-54-21-22-75-33-17-18-36-34(24-33)42(60)35(48(63)64)27-57(36)56(12)13/h17-18,24,27-32,37-38,40,43-47,50,54,61-62,66H,16,19-23,25-26H2,1-15H3,(H,63,64)/t28-,29-,30+,31-,32+,37+,38-,40+,43-,44+,45-,46-,47+,50+,51-,52-,53-/m1/s1
• InChIKey: BMJPMTZOZFCXER-FOFZTLMQSA-N
• XLogP: 3.34
• TPSA: 263.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.33
LogP ≤ 5	3.34
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)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid (CID 89068824) is 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-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)CCNCCSc3ccc4c(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)(OC)C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)O.

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

The InChIKey is BMJPMTZOZFCXER-FOFZTLMQSA-N. The full InChI is InChI=1S/C53H84N4O17S/c1-16-38-53(9,66)45(62)41(59)28(2)25-51(7,67-14)46(74-50-43(61)37(55(10)11)23-29(3)69-50)30(4)44(31(5)49(65)71-38)73-40-26-52(8,68-15)47(32(6)70-40)72-39(58)19-20-54-21-22-75-33-17-18-36-34(24-33)42(60)35(48(63)64)27-57(36)56(12)13/h17-18,24,27-32,37-38,40,43-47,50,54,61-62,66H,16,19-23,25-26H2,1-15H3,(H,63,64)/t28-,29-,30+,31-,32+,37+,38-,40+,43-,44+,45-,46-,47+,50+,51-,52-,53-/m1/s1.

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

1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1081.33 g/mol, XLogP of 3.34, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12S,13R)-6-[(2S,3R,4S,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]oxy-3-oxopropyl]amino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89068824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).