[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate

C52H102NO11P — CID 18650155

About [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate (PubChem CID 18650155) has the molecular formula C52H102NO11P and a molecular weight of 948.36 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate
• PubChem CID: 18650155
• Molecular Formula: C52H102NO11P
• Molecular Weight: 948.36 g/mol
• Exact Mass: 947.72
• IUPAC Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C52H102NO11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-44(38-35-32-29-26-17-14-11-8-5-2)41-48(57)63-51-49(52(58)62-46(43-54)50(51)64-65(59,60)61)53-47(56)42-45(55)40-37-34-31-27-18-15-12-9-6-3/h44-46,49-52,54-55,58H,4-43H2,1-3H3,(H,53,56)(H2,59,60,61)/t44?,45-,46-,49-,50-,51-,52?/m1/s1
• InChIKey: LYYPFJIMXMMMIH-JFUBWTNRSA-N
• XLogP: 12.82
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.36
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate (CID 18650155) is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.

What is the InChIKey of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate?

The InChIKey is LYYPFJIMXMMMIH-JFUBWTNRSA-N. The full InChI is InChI=1S/C52H102NO11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-28-30-33-36-39-44(38-35-32-29-26-17-14-11-8-5-2)41-48(57)63-51-49(52(58)62-46(43-54)50(51)64-65(59,60)61)53-47(56)42-45(55)40-37-34-31-27-18-15-12-9-6-3/h44-46,49-52,54-55,58H,4-43H2,1-3H3,(H,53,56)(H2,59,60,61)/t44?,45-,46-,49-,50-,51-,52?/m1/s1.

What are the key properties of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate?

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate has a molecular weight of 948.36 g/mol, XLogP of 12.82, 46 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylhenicosanoate is sourced from PubChem (CID 18650155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).