N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C45H83NO18 — CID 123773643

About N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 123773643) has the molecular formula C45H83NO18 and a molecular weight of 926.15 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 123773643
• Molecular Formula: C45H83NO18
• Molecular Weight: 926.15 g/mol
• Exact Mass: 925.56
• IUPAC Name: N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCCCCCCCCCCCCCCCCOCCOCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C45H83NO18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-57-24-25-58-28-31(50)21-18-20-23-59-45-42(64-44-40(56)39(55)35(51)29(2)60-44)41(37(53)33(27-48)62-45)63-43-34(46-30(3)49)38(54)36(52)32(26-47)61-43/h29,32-45,47-48,51-56H,4-28H2,1-3H3,(H,46,49)/t29?,32?,33?,34?,35-,36+,37+,38-,39+,40?,41+,42?,43-,44+,45-/m1/s1
• InChIKey: QGCYRMFZKKHFAR-LNZSJVJQSA-N
• XLogP: 1.27
• TPSA: 281.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.15
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 123773643) is N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCCCCCCCCCCCCCCOCCOCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is QGCYRMFZKKHFAR-LNZSJVJQSA-N. The full InChI is InChI=1S/C45H83NO18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-57-24-25-58-28-31(50)21-18-20-23-59-45-42(64-44-40(56)39(55)35(51)29(2)60-44)41(37(53)33(27-48)62-45)63-43-34(46-30(3)49)38(54)36(52)32(26-47)61-43/h29,32-45,47-48,51-56H,4-28H2,1-3H3,(H,46,49)/t29?,32?,33?,34?,35-,36+,37+,38-,39+,40?,41+,42?,43-,44+,45-/m1/s1.

What are the key properties of N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 926.15 g/mol, XLogP of 1.27, 34 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4R,5R)-2-[(2R,4S,5S)-2-[6-(2-heptadecoxyethoxy)-5-oxohexoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 123773643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).