8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide

C47H95NO9Si — CID 170682806

About 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide

8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide (PubChem CID 170682806) has the molecular formula C47H95NO9Si and a molecular weight of 846.36 g/mol. Its IUPAC name is 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide.

Molecular Properties

• Compound Name: 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide
• PubChem CID: 170682806
• Molecular Formula: C47H95NO9Si
• Molecular Weight: 846.36 g/mol
• Exact Mass: 845.68
• IUPAC Name: 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC[Si](C)(CCCCCCC)CCCCCCC
• InChI: InChI=1S/C47H95NO9Si/c1-5-8-11-14-15-16-17-18-19-20-22-27-32-40(50)43(52)39(38-56-47-46(55)45(54)44(53)41(37-49)57-47)48-42(51)33-28-23-21-26-31-36-58(4,34-29-24-12-9-6-2)35-30-25-13-10-7-3/h39-41,43-47,49-50,52-55H,5-38H2,1-4H3,(H,48,51)/t39-,40+,41?,43-,44?,45?,46?,47?/m0/s1
• InChIKey: ADMWGPZMXPKRRV-ALAHCMTJSA-N
• XLogP: 9.46
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.36
LogP ≤ 5	9.46
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide?

The IUPAC name of 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide (CID 170682806) is 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide.

What is the SMILES notation for 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide?

The canonical SMILES for 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC[Si](C)(CCCCCCC)CCCCCCC.

What is the InChIKey of 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide?

The InChIKey is ADMWGPZMXPKRRV-ALAHCMTJSA-N. The full InChI is InChI=1S/C47H95NO9Si/c1-5-8-11-14-15-16-17-18-19-20-22-27-32-40(50)43(52)39(38-56-47-46(55)45(54)44(53)41(37-49)57-47)48-42(51)33-28-23-21-26-31-36-58(4,34-29-24-12-9-6-2)35-30-25-13-10-7-3/h39-41,43-47,49-50,52-55H,5-38H2,1-4H3,(H,48,51)/t39-,40+,41?,43-,44?,45?,46?,47?/m0/s1.

What are the key properties of 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide?

8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide has a molecular weight of 846.36 g/mol, XLogP of 9.46, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[diheptyl(methyl)silyl]-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]octanamide is sourced from PubChem (CID 170682806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).