(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide

C55H106N2O15 — CID 163112105

About (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide

(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide (PubChem CID 163112105) has the molecular formula C55H106N2O15 and a molecular weight of 1035.45 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide
• PubChem CID: 163112105
• Molecular Formula: C55H106N2O15
• Molecular Weight: 1035.45 g/mol
• Exact Mass: 1034.76
• IUPAC Name: (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide
• SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H106N2O15/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(62)53(68)57-41(47(63)42(61)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2)39-69-55-51(67)50(66)52(45(38-59)71-55)72-54-46(56-40(3)60)49(65)48(64)44(37-58)70-54/h41-52,54-55,58-59,61-67H,4-39H2,1-3H3,(H,56,60)(H,57,68)/t41-,42+,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,54+,55-/m0/s1
• InChIKey: OXXNJKADLGTCAF-DWZPMEGOSA-N
• XLogP: 6.25
• TPSA: 277.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1035.45
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide (CID 163112105) is (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide.

What is the SMILES notation for (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide?

The canonical SMILES for (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide is CCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC.

What is the InChIKey of (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide?

The InChIKey is OXXNJKADLGTCAF-DWZPMEGOSA-N. The full InChI is InChI=1S/C55H106N2O15/c1-4-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(62)53(68)57-41(47(63)42(61)35-33-31-29-27-25-23-19-17-15-13-11-9-7-5-2)39-69-55-51(67)50(66)52(45(38-59)71-55)72-54-46(56-40(3)60)49(65)48(64)44(37-58)70-54/h41-52,54-55,58-59,61-67H,4-39H2,1-3H3,(H,56,60)(H,57,68)/t41-,42+,43+,44+,45+,46+,47-,48+,49+,50+,51+,52-,54+,55-/m0/s1.

What are the key properties of (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide?

(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide has a molecular weight of 1035.45 g/mol, XLogP of 6.25, 45 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxyhenicosanamide is sourced from PubChem (CID 163112105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).