5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C56H106N2O21S — CID 163108037

About 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 163108037) has the molecular formula C56H106N2O21S and a molecular weight of 1175.52 g/mol. Its IUPAC name is 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 163108037
• Molecular Formula: C56H106N2O21S
• Molecular Weight: 1175.52 g/mol
• Exact Mass: 1174.70
• IUPAC Name: 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(COC2(C(=O)O)CC(OS(=O)(=O)O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O)C(O)C(O)CCCCCCCC(C)C
• InChI: InChI=1S/C56H106N2O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-42(62)53(69)58-40(47(64)41(61)32-29-27-24-25-28-31-38(2)3)36-75-54-51(68)50(67)49(66)45(77-54)37-76-56(55(70)71)34-44(79-80(72,73)74)46(57-39(4)60)52(78-56)48(65)43(63)35-59/h38,40-52,54,59,61-68H,5-37H2,1-4H3,(H,57,60)(H,58,69)(H,70,71)(H,72,73,74)
• InChIKey: CVMUHNRLHMTOJP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 378.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.52
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 163108037) is 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(COC2(C(=O)O)CC(OS(=O)(=O)O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O)C(O)C(O)CCCCCCCC(C)C.

What is the InChIKey of 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is CVMUHNRLHMTOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H106N2O21S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-42(62)53(69)58-40(47(64)41(61)32-29-27-24-25-28-31-38(2)3)36-75-54-51(68)50(67)49(66)45(77-54)37-76-56(55(70)71)34-44(79-80(72,73)74)46(57-39(4)60)52(78-56)48(65)43(63)35-59/h38,40-52,54,59,61-68H,5-37H2,1-4H3,(H,57,60)(H,58,69)(H,70,71)(H,72,73,74).

What are the key properties of 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1175.52 g/mol, XLogP of 4.36, 47 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[6-[3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-12-methyltridecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163108037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).