7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C57H88N4O17 — CID 140517896

About 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 140517896) has the molecular formula C57H88N4O17 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• PubChem CID: 140517896
• Molecular Formula: C57H88N4O17
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.61
• IUPAC Name: 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCNCCOc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CCC4)[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@@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C57H88N4O17/c1-15-41-57(10)48(59-54(68)78-57)32(4)44(62)30(2)27-55(8,69-13)49(77-53-46(64)40(60(11)12)24-31(3)73-53)33(5)47(34(6)52(67)75-41)76-42-28-56(9,70-14)50(35(7)74-42)72-22-17-19-58-20-23-71-37-25-36-18-16-21-61-29-39(51(65)66)45(63)38(26-37)43(36)61/h25-26,29-35,40-42,46-50,53,58,64H,15-24,27-28H2,1-14H3,(H,59,68)(H,65,66)/t30-,31-,32-,33+,34-,35+,40?,41-,42+,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1
• InChIKey: LVUBROAYOXZPTQ-QQMNQMQDSA-N
• XLogP: 5.24
• TPSA: 250.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The IUPAC name of 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 140517896) is 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

What is the SMILES notation for 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The canonical SMILES for 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCNCCOc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CCC4)[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@@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

The InChIKey is LVUBROAYOXZPTQ-QQMNQMQDSA-N. The full InChI is InChI=1S/C57H88N4O17/c1-15-41-57(10)48(59-54(68)78-57)32(4)44(62)30(2)27-55(8,69-13)49(77-53-46(64)40(60(11)12)24-31(3)73-53)33(5)47(34(6)52(67)75-41)76-42-28-56(9,70-14)50(35(7)74-42)72-22-17-19-58-20-23-71-37-25-36-18-16-21-61-29-39(51(65)66)45(63)38(26-37)43(36)61/h25-26,29-35,40-42,46-50,53,58,64H,15-24,27-28H2,1-14H3,(H,59,68)(H,65,66)/t30-,31-,32-,33+,34-,35+,40?,41-,42+,46-,47+,48-,49-,50+,53+,55-,56-,57-/m1/s1.

What are the key properties of 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?

7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 1101.34 g/mol, XLogP of 5.24, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-[(2S,3S,4R,6R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]ethoxy]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 140517896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).