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

C57H110N2O15 — CID 163110971

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

(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide (PubChem CID 163110971) has the molecular formula C57H110N2O15 and a molecular weight of 1063.51 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide
• PubChem CID: 163110971
• Molecular Formula: C57H110N2O15
• Molecular Weight: 1063.51 g/mol
• Exact Mass: 1062.79
• IUPAC Name: (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H110N2O15/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-45(64)55(70)59-43(49(65)44(63)37-35-33-31-29-27-25-19-17-15-13-11-9-7-5-2)41-71-57-53(69)54(51(67)47(40-61)73-57)74-56-48(58-42(3)62)52(68)50(66)46(39-60)72-56/h43-54,56-57,60-61,63-69H,4-41H2,1-3H3,(H,58,62)(H,59,70)/t43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53+,54-,56+,57-/m0/s1
• InChIKey: LWNWWUVGNYYJRV-WFLKCWMSSA-N
• XLogP: 7.03
• TPSA: 277.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.51
LogP ≤ 5	7.03
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,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide (CID 163110971) is (2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide.

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

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

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

The InChIKey is LWNWWUVGNYYJRV-WFLKCWMSSA-N. The full InChI is InChI=1S/C57H110N2O15/c1-4-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-45(64)55(70)59-43(49(65)44(63)37-35-33-31-29-27-25-19-17-15-13-11-9-7-5-2)41-71-57-53(69)54(51(67)47(40-61)73-57)74-56-48(58-42(3)62)52(68)50(66)46(39-60)72-56/h43-54,56-57,60-61,63-69H,4-41H2,1-3H3,(H,58,62)(H,59,70)/t43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53+,54-,56+,57-/m0/s1.

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

(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide has a molecular weight of 1063.51 g/mol, XLogP of 7.03, 47 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,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyicosan-2-yl]-2-hydroxytricosanamide is sourced from PubChem (CID 163110971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).