N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide

C28H54N2O9 — CID 90260474

About N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide

N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide (PubChem CID 90260474) has the molecular formula C28H54N2O9 and a molecular weight of 562.75 g/mol. Its IUPAC name is N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
• PubChem CID: 90260474
• Molecular Formula: C28H54N2O9
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.38
• IUPAC Name: N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)C(O)[C@@H](NC(C)=O)OC1OC(CNC(C)=O)C(O)C(O)C1O
• InChI: InChI=1S/C28H54N2O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(33)23(34)27(30-20(3)32)39-28-26(37)25(36)24(35)22(38-28)18-29-19(2)31/h21-28,33-37H,4-18H2,1-3H3,(H,29,31)(H,30,32)/t21-,22?,23?,24?,25?,26?,27+,28?/m1/s1
• InChIKey: HREQPCWTCJDCRJ-YFWWMOHVSA-N
• XLogP: 1.61
• TPSA: 177.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?

The IUPAC name of N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide (CID 90260474) is N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?

The canonical SMILES for N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide is CCCCCCCCCCCCCCC[C@@H](O)C(O)[C@@H](NC(C)=O)OC1OC(CNC(C)=O)C(O)C(O)C1O.

What is the InChIKey of N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?

The InChIKey is HREQPCWTCJDCRJ-YFWWMOHVSA-N. The full InChI is InChI=1S/C28H54N2O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(33)23(34)27(30-20(3)32)39-28-26(37)25(36)24(35)22(38-28)18-29-19(2)31/h21-28,33-37H,4-18H2,1-3H3,(H,29,31)(H,30,32)/t21-,22?,23?,24?,25?,26?,27+,28?/m1/s1.

What are the key properties of N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide?

N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 562.75 g/mol, XLogP of 1.61, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(1S,3R)-1-acetamido-2,3-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 90260474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).