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

C46H90NO11P — CID 18650157

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

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate (PubChem CID 18650157) has the molecular formula C46H90NO11P and a molecular weight of 864.20 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate
• PubChem CID: 18650157
• Molecular Formula: C46H90NO11P
• Molecular Weight: 864.20 g/mol
• Exact Mass: 863.63
• IUPAC Name: [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate
• SMILES: CCCCCCCCCCCCC(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/C46H90NO11P/c1-4-7-10-13-16-19-22-24-27-30-33-38(32-29-26-23-20-17-14-11-8-5-2)35-42(51)57-45-43(46(52)56-40(37-48)44(45)58-59(53,54)55)47-41(50)36-39(49)34-31-28-25-21-18-15-12-9-6-3/h38-40,43-46,48-49,52H,4-37H2,1-3H3,(H,47,50)(H2,53,54,55)/t38?,39-,40-,43-,44-,45-,46?/m1/s1
• InChIKey: KVNNEBFVPOKMSJ-BQUVICFYSA-N
• XLogP: 10.48
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.20
LogP ≤ 5	10.48
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-undecylpentadecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate (CID 18650157) is [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate.

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

The canonical SMILES for [(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate is CCCCCCCCCCCCC(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-undecylpentadecanoate?

The InChIKey is KVNNEBFVPOKMSJ-BQUVICFYSA-N. The full InChI is InChI=1S/C46H90NO11P/c1-4-7-10-13-16-19-22-24-27-30-33-38(32-29-26-23-20-17-14-11-8-5-2)35-42(51)57-45-43(46(52)56-40(37-48)44(45)58-59(53,54)55)47-41(50)36-39(49)34-31-28-25-21-18-15-12-9-6-3/h38-40,43-46,48-49,52H,4-37H2,1-3H3,(H,47,50)(H2,53,54,55)/t38?,39-,40-,43-,44-,45-,46?/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-undecylpentadecanoate?

[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-4-yl] 3-undecylpentadecanoate has a molecular weight of 864.20 g/mol, XLogP of 10.48, 40 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-undecylpentadecanoate is sourced from PubChem (CID 18650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).