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

C58H93N3O16 — CID 16678505

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

6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 16678505) has the molecular formula C58H93N3O16 and a molecular weight of 1088.39 g/mol. Its IUPAC name is 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 16678505
• Molecular Formula: C58H93N3O16
• Molecular Weight: 1088.39 g/mol
• Exact Mass: 1087.66
• IUPAC Name: 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-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](OCCCOCCCC#Cc3ccc4c(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](O)[C@]1(C)O
• InChI: InChI=1S/C58H93N3O16/c1-16-45-58(11,69)50(64)38(7)60(14)32-34(3)30-56(9,68)51(77-55-48(63)44(59(12)13)28-35(4)73-55)36(5)49(37(6)54(67)75-45)76-46-31-57(10,70-15)52(39(8)74-46)72-27-21-26-71-25-20-18-19-22-40-23-24-43-41(29-40)47(62)42(53(65)66)33-61(43)17-2/h23-24,29,33-39,44-46,48-52,55,63-64,68-69H,16-18,20-21,25-28,30-32H2,1-15H3,(H,65,66)/t34-,35-,36+,37-,38-,39+,44+,45-,46+,48-,49+,50-,51-,52+,55+,56-,57-,58-/m1/s1
• InChIKey: OKSCPOVNRHPBCN-UPOMCIAJSA-N
• XLogP: 5.20
• TPSA: 237.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.39
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 16678505) is 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-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](OCCCOCCCC#Cc3ccc4c(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](O)[C@]1(C)O.

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

The InChIKey is OKSCPOVNRHPBCN-UPOMCIAJSA-N. The full InChI is InChI=1S/C58H93N3O16/c1-16-45-58(11,69)50(64)38(7)60(14)32-34(3)30-56(9,68)51(77-55-48(63)44(59(12)13)28-35(4)73-55)36(5)49(37(6)54(67)75-45)76-46-31-57(10,70-15)52(39(8)74-46)72-27-21-26-71-25-20-18-19-22-40-23-24-43-41(29-40)47(62)42(53(65)66)33-61(43)17-2/h23-24,29,33-39,44-46,48-52,55,63-64,68-69H,16-18,20-21,25-28,30-32H2,1-15H3,(H,65,66)/t34-,35-,36+,37-,38-,39+,44+,45-,46+,48-,49+,50-,51-,52+,55+,56-,57-,58-/m1/s1.

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

6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1088.39 g/mol, XLogP of 5.20, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]pent-1-ynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 16678505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).