[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate

C23H42NO9P — CID 3386157

About [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate

[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate (PubChem CID 3386157) has the molecular formula C23H42NO9P and a molecular weight of 507.56 g/mol. Its IUPAC name is [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate
• PubChem CID: 3386157
• Molecular Formula: C23H42NO9P
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.26
• IUPAC Name: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate
• SMILES: CC(=O)NC1C(OP(=O)(O)OCCC(C)CCC=C(C)CCC=C(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C23H42NO9P/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-31-34(29,30)33-23-20(24-18(5)26)22(28)21(27)19(14-25)32-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30)
• InChIKey: ZTMDEZWUGKKJQN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate?

The IUPAC name of [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate (CID 3386157) is [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate.

What is the SMILES notation for [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate?

The canonical SMILES for [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate is CC(=O)NC1C(OP(=O)(O)OCCC(C)CCC=C(C)CCC=C(C)C)OC(CO)C(O)C1O.

What is the InChIKey of [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate?

The InChIKey is ZTMDEZWUGKKJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42NO9P/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-31-34(29,30)33-23-20(24-18(5)26)22(28)21(27)19(14-25)32-23/h8,10,17,19-23,25,27-28H,6-7,9,11-14H2,1-5H3,(H,24,26)(H,29,30).

What are the key properties of [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate?

[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate has a molecular weight of 507.56 g/mol, XLogP of 2.56, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate is sourced from PubChem (CID 3386157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).