1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid

C51H80N4O17 — CID 89068833

About 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid (PubChem CID 89068833) has the molecular formula C51H80N4O17 and a molecular weight of 1021.21 g/mol. Its IUPAC name is 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89068833
• Molecular Formula: C51H80N4O17
• Molecular Weight: 1021.21 g/mol
• Exact Mass: 1020.55
• IUPAC Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@@H](O)[C@@]2(O)CC[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOc3ccc4c(=O)c(C(=O)O)cn(N(C)C)c4c3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C51H80N4O17/c1-27-24-49(6,64-12)44(72-48-41(58)36(53(8)9)22-28(2)68-48)29(3)42(30(4)47(62)70-37-16-17-51(37,63)43(59)39(27)56)71-38-25-50(7,65-13)45(31(5)69-38)67-21-19-52-18-20-66-32-14-15-33-35(23-32)55(54(10)11)26-34(40(33)57)46(60)61/h14-15,23,26-31,36-38,41-45,48,52,58-59,63H,16-22,24-25H2,1-13H3,(H,60,61)/t27-,28-,29+,30-,31+,36+,37-,38+,41-,42+,43-,44-,45+,48+,49-,50-,51-/m1/s1
• InChIKey: MIIIQOHROWRWAS-XMPMNTDLSA-N
• XLogP: 2.07
• TPSA: 255.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.21
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid (CID 89068833) is 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid is CO[C@]1(C)C[C@@H](C)C(=O)[C@@H](O)[C@@]2(O)CC[C@H]2OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCNCCOc3ccc4c(=O)c(C(=O)O)cn(N(C)C)c4c3)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is MIIIQOHROWRWAS-XMPMNTDLSA-N. The full InChI is InChI=1S/C51H80N4O17/c1-27-24-49(6,64-12)44(72-48-41(58)36(53(8)9)22-28(2)68-48)29(3)42(30(4)47(62)70-37-16-17-51(37,63)43(59)39(27)56)71-38-25-50(7,65-13)45(31(5)69-38)67-21-19-52-18-20-66-32-14-15-33-35(23-32)55(54(10)11)26-34(40(33)57)46(60)61/h14-15,23,26-31,36-38,41-45,48,52,58-59,63H,16-22,24-25H2,1-13H3,(H,60,61)/t27-,28-,29+,30-,31+,36+,37-,38+,41-,42+,43-,44-,45+,48+,49-,50-,51-/m1/s1.

What are the key properties of 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid?

1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1021.21 g/mol, XLogP of 2.07, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(1R,4R,5S,6S,7R,8R,10R,12S,13S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-8-methoxy-4,6,8,10-tetramethyl-3,11-dioxo-2-oxabicyclo[11.2.0]pentadecan-5-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxyethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89068833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).