6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C59H98N4O17 — CID 11636684

About 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 11636684) has the molecular formula C59H98N4O17 and a molecular weight of 1135.44 g/mol. Its IUPAC name is 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11636684
• Molecular Formula: C59H98N4O17
• Molecular Weight: 1135.44 g/mol
• Exact Mass: 1134.69
• IUPAC Name: 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-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](OC(=O)CCNCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O
• InChI: InChI=1S/C59H98N4O17/c1-17-45-59(11,71)52(72-15)38(7)62(14)32-34(3)30-57(9,70)51(80-56-49(66)44(61(12)13)28-35(4)75-56)36(5)50(37(6)55(69)77-45)79-47-31-58(10,73-16)53(39(8)76-47)78-46(64)23-24-60-25-27-74-26-19-20-40-21-22-43-41(29-40)48(65)42(54(67)68)33-63(43)18-2/h21-22,29,33-39,44-45,47,49-53,56,60,66,70-71H,17-20,23-28,30-32H2,1-16H3,(H,67,68)/t34-,35-,36+,37-,38-,39+,44+,45-,47+,49-,50+,51-,52-,53+,56+,57-,58-,59-/m1/s1
• InChIKey: LPDKBYPIRYCCRV-IRWUWZOLSA-N
• XLogP: 4.77
• TPSA: 255.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.44
LogP ≤ 5	4.77
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 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 11636684) is 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-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](OC(=O)CCNCCOCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[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)CN(C)[C@H](C)[C@@H](OC)[C@]1(C)O.

What is the InChIKey of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LPDKBYPIRYCCRV-IRWUWZOLSA-N. The full InChI is InChI=1S/C59H98N4O17/c1-17-45-59(11,71)52(72-15)38(7)62(14)32-34(3)30-57(9,70)51(80-56-49(66)44(61(12)13)28-35(4)75-56)36(5)50(37(6)55(69)77-45)79-47-31-58(10,73-16)53(39(8)76-47)78-46(64)23-24-60-25-27-74-26-19-20-40-21-22-43-41(29-40)48(65)42(54(67)68)33-63(43)18-2/h21-22,29,33-39,44-45,47,49-53,56,60,66,70-71H,17-20,23-28,30-32H2,1-16H3,(H,67,68)/t34-,35-,36+,37-,38-,39+,44+,45-,47+,49-,50+,51-,52-,53+,56+,57-,58-,59-/m1/s1.

What are the key properties of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1135.44 g/mol, XLogP of 4.77, 21 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-4-methoxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).