2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid

C48H92NO12P — CID 10102245

About 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid

2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid (PubChem CID 10102245) has the molecular formula C48H92NO12P and a molecular weight of 906.23 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid
• PubChem CID: 10102245
• Molecular Formula: C48H92NO12P
• Molecular Weight: 906.23 g/mol
• Exact Mass: 905.64
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid
• SMILES: CCCCCC/C=C\CCCCCC(=O)N[C@H]1[C@@H](OCC(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC
• InChI: InChI=1S/C48H92NO12P/c1-4-7-10-13-16-19-21-23-26-29-32-35-43(51)49-45-47(46(61-62(54,55)56)42(39-50)60-48(45)59-40-44(52)53)58-38-36-41(34-31-28-25-22-18-15-12-9-6-3)57-37-33-30-27-24-20-17-14-11-8-5-2/h19,21,41-42,45-48,50H,4-18,20,22-40H2,1-3H3,(H,49,51)(H,52,53)(H2,54,55,56)/b21-19-/t41-,42-,45-,46-,47-,48+/m1/s1
• InChIKey: KQUYTQMQDJLRHT-SPHWRUSKSA-N
• XLogP: 11.25
• TPSA: 190.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.23
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid?

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid (CID 10102245) is 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid?

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid is CCCCCC/C=C\CCCCCC(=O)N[C@H]1[C@@H](OCC(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCCCCCC)OCCCCCCCCCCCC.

What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid?

The InChIKey is KQUYTQMQDJLRHT-SPHWRUSKSA-N. The full InChI is InChI=1S/C48H92NO12P/c1-4-7-10-13-16-19-21-23-26-29-32-35-43(51)49-45-47(46(61-62(54,55)56)42(39-50)60-48(45)59-40-44(52)53)58-38-36-41(34-31-28-25-22-18-15-12-9-6-3)57-37-33-30-27-24-20-17-14-11-8-5-2/h19,21,41-42,45-48,50H,4-18,20,22-40H2,1-3H3,(H,49,51)(H,52,53)(H2,54,55,56)/b21-19-/t41-,42-,45-,46-,47-,48+/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid?

2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid has a molecular weight of 906.23 g/mol, XLogP of 11.25, 44 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-4-[(3R)-3-dodecoxytetradecoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(Z)-tetradec-7-enoyl]amino]oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 10102245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).