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

C38H52N2O20 — CID 139401754

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

3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid (PubChem CID 139401754) has the molecular formula C38H52N2O20 and a molecular weight of 856.83 g/mol. Its IUPAC name is 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid
• PubChem CID: 139401754
• Molecular Formula: C38H52N2O20
• Molecular Weight: 856.83 g/mol
• Exact Mass: 856.31
• IUPAC Name: 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid
• SMILES: CC(=O)NC1C(OCCCNC(=O)COc2ccc(-c3cccc(C(=O)O)c3)cc2)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
• InChI: InChI=1S/C38H52N2O20/c1-17(44)40-26-29(48)33(59-38-32(51)34(28(47)23(14-42)57-38)60-37-31(50)30(49)27(46)22(13-41)56-37)24(15-43)58-36(26)54-11-3-10-39-25(45)16-55-21-8-6-18(7-9-21)19-4-2-5-20(12-19)35(52)53/h2,4-9,12,22-24,26-34,36-38,41-43,46-51H,3,10-11,13-16H2,1H3,(H,39,45)(H,40,44)(H,52,53)
• InChIKey: FXUAGBFUWDXXQW-UHFFFAOYSA-N
• XLogP: -4.45
• TPSA: 342.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.83
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	12
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 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid (CID 139401754) is 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid.

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

The canonical SMILES for 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid is CC(=O)NC1C(OCCCNC(=O)COc2ccc(-c3cccc(C(=O)O)c3)cc2)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O.

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

The InChIKey is FXUAGBFUWDXXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N2O20/c1-17(44)40-26-29(48)33(59-38-32(51)34(28(47)23(14-42)57-38)60-37-31(50)30(49)27(46)22(13-41)56-37)24(15-43)58-36(26)54-11-3-10-39-25(45)16-55-21-8-6-18(7-9-21)19-4-2-5-20(12-19)35(52)53/h2,4-9,12,22-24,26-34,36-38,41-43,46-51H,3,10-11,13-16H2,1H3,(H,39,45)(H,40,44)(H,52,53).

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

3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid has a molecular weight of 856.83 g/mol, XLogP of -4.45, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-[3-acetamido-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]benzoic acid is sourced from PubChem (CID 139401754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).