3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid

C49H73N3O25 — CID 135345339

About 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid

3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid (PubChem CID 135345339) has the molecular formula C49H73N3O25 and a molecular weight of 1104.12 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
• PubChem CID: 135345339
• Molecular Formula: C49H73N3O25
• Molecular Weight: 1104.12 g/mol
• Exact Mass: 1103.45
• IUPAC Name: 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc2ccc(-c3cccc(C(=O)O)c3)cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C49H73N3O25/c1-27(56)52-37-40(61)44(76-49-43(64)45(39(60)33(24-54)74-49)77-48-42(63)41(62)38(59)32(23-53)73-48)34(25-55)75-47(37)71-13-3-11-50-35(57)10-14-67-16-18-69-20-21-70-19-17-68-15-12-51-36(58)26-72-31-8-6-28(7-9-31)29-4-2-5-30(22-29)46(65)66/h2,4-9,22,32-34,37-45,47-49,53-55,59-64H,3,10-21,23-26H2,1H3,(H,50,57)(H,51,58)(H,52,56)(H,65,66)/t32-,33-,34-,37-,38+,39+,40-,41+,42-,43-,44-,45+,47-,48-,49+/m1/s1
• InChIKey: SECSTWJULDFAJU-WLGXIALKSA-N
• XLogP: -4.88
• TPSA: 408.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.12
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid (CID 135345339) is 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid is CC(=O)N[C@H]1[C@H](OCCCNC(=O)CCOCCOCCOCCOCCNC(=O)COc2ccc(-c3cccc(C(=O)O)c3)cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O.

What is the InChIKey of 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

The InChIKey is SECSTWJULDFAJU-WLGXIALKSA-N. The full InChI is InChI=1S/C49H73N3O25/c1-27(56)52-37-40(61)44(76-49-43(64)45(39(60)33(24-54)74-49)77-48-42(63)41(62)38(59)32(23-53)73-48)34(25-55)75-47(37)71-13-3-11-50-35(57)10-14-67-16-18-69-20-21-70-19-17-68-15-12-51-36(58)26-72-31-8-6-28(7-9-31)29-4-2-5-30(22-29)46(65)66/h2,4-9,22,32-34,37-45,47-49,53-55,59-64H,3,10-21,23-26H2,1H3,(H,50,57)(H,51,58)(H,52,56)(H,65,66)/t32-,33-,34-,37-,38+,39+,40-,41+,42-,43-,44-,45+,47-,48-,49+/m1/s1.

What are the key properties of 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid?

3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid has a molecular weight of 1104.12 g/mol, XLogP of -4.88, 33 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[2-[2-[2-[3-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]benzoic acid is sourced from PubChem (CID 135345339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).