[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate

C48H94NO11P — CID 10463436

About [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate (PubChem CID 10463436) has the molecular formula C48H94NO11P and a molecular weight of 892.25 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
• PubChem CID: 10463436
• Molecular Formula: C48H94NO11P
• Molecular Weight: 892.25 g/mol
• Exact Mass: 891.66
• IUPAC Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)CC(O)CCCCCCCCCCC
• InChI: InChI=1S/C48H94NO11P/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-40(34-31-28-25-22-17-14-11-8-5-2)37-44(53)59-47-45(48(54)58-42(39-50)46(47)60-61(55,56)57)49-43(52)38-41(51)36-33-30-27-23-18-15-12-9-6-3/h40-42,45-48,50-51,54H,4-39H2,1-3H3,(H,49,52)(H2,55,56,57)/t40?,41?,42-,45-,46-,47-,48?/m1/s1
• InChIKey: KRKMKTFJPIQDEY-OUVCFZDWSA-N
• XLogP: 11.26
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.25
LogP ≤ 5	11.26
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-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate (CID 10463436) is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate.

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

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

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

The InChIKey is KRKMKTFJPIQDEY-OUVCFZDWSA-N. The full InChI is InChI=1S/C48H94NO11P/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-40(34-31-28-25-22-17-14-11-8-5-2)37-44(53)59-47-45(48(54)58-42(39-50)46(47)60-61(55,56)57)49-43(52)38-41(51)36-33-30-27-23-18-15-12-9-6-3/h40-42,45-48,50-51,54H,4-39H2,1-3H3,(H,49,52)(H2,55,56,57)/t40?,41?,42-,45-,46-,47-,48?/m1/s1.

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

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate has a molecular weight of 892.25 g/mol, XLogP of 11.26, 42 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-(3-hydroxytetradecanoylamino)-5-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate is sourced from PubChem (CID 10463436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).