N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide

C43H84N2O10 — CID 137439848

About N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide

N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide (PubChem CID 137439848) has the molecular formula C43H84N2O10 and a molecular weight of 789.15 g/mol. Its IUPAC name is N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide.

Molecular Properties

• Compound Name: N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide
• PubChem CID: 137439848
• Molecular Formula: C43H84N2O10
• Molecular Weight: 789.15 g/mol
• Exact Mass: 788.61
• IUPAC Name: N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide
• SMILES: CCCCCCCCCCCCCCC(O)C(O)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCNC(=O)CCCCCCCCC
• InChI: InChI=1S/C43H84N2O10/c1-3-5-7-9-11-12-13-14-15-17-20-24-28-35(47)39(50)34(33-54-43-42(53)41(52)40(51)36(32-46)55-43)45-38(49)30-26-22-18-19-23-27-31-44-37(48)29-25-21-16-10-8-6-4-2/h34-36,39-43,46-47,50-53H,3-33H2,1-2H3,(H,44,48)(H,45,49)/t34?,35?,36-,39?,40+,41+,42-,43+/m1/s1
• InChIKey: PEAOFEXQQZSJLR-OMAXEJCASA-N
• XLogP: 6.09
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.15
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide?

The IUPAC name of N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide (CID 137439848) is N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide.

What is the SMILES notation for N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide?

The canonical SMILES for N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide is CCCCCCCCCCCCCCC(O)C(O)C(CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCNC(=O)CCCCCCCCC.

What is the InChIKey of N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide?

The InChIKey is PEAOFEXQQZSJLR-OMAXEJCASA-N. The full InChI is InChI=1S/C43H84N2O10/c1-3-5-7-9-11-12-13-14-15-17-20-24-28-35(47)39(50)34(33-54-43-42(53)41(52)40(51)36(32-46)55-43)45-38(49)30-26-22-18-19-23-27-31-44-37(48)29-25-21-16-10-8-6-4-2/h34-36,39-43,46-47,50-53H,3-33H2,1-2H3,(H,44,48)(H,45,49)/t34?,35?,36-,39?,40+,41+,42-,43+/m1/s1.

What are the key properties of N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide?

N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide has a molecular weight of 789.15 g/mol, XLogP of 6.09, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[[3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]decanamide is sourced from PubChem (CID 137439848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).