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

C48H94NO10P — CID 139637109

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

[(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate (PubChem CID 139637109) has the molecular formula C48H94NO10P and a molecular weight of 876.25 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
• PubChem CID: 139637109
• Molecular Formula: C48H94NO10P
• Molecular Weight: 876.25 g/mol
• Exact Mass: 875.66
• IUPAC Name: [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate
• SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C48H94NO10P/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(34-31-28-25-22-17-14-11-8-5-2)37-46(53)58-47-43(40-57-44(39-50)48(47)59-60(54,55)56)49-45(52)38-42(51)36-33-30-27-23-18-15-12-9-6-3/h41-44,47-48,50-51H,4-40H2,1-3H3,(H,49,52)(H2,54,55,56)/t41?,42-,43+,44-,47-,48-/m1/s1
• InChIKey: QAMLWHWBISBEHQ-YXXBDMRMSA-N
• XLogP: 11.94
• TPSA: 171.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.25
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate?

The IUPAC name of [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate (CID 139637109) is [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate.

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

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

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

The InChIKey is QAMLWHWBISBEHQ-YXXBDMRMSA-N. The full InChI is InChI=1S/C48H94NO10P/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(34-31-28-25-22-17-14-11-8-5-2)37-46(53)58-47-43(40-57-44(39-50)48(47)59-60(54,55)56)49-45(52)38-42(51)36-33-30-27-23-18-15-12-9-6-3/h41-44,47-48,50-51H,4-40H2,1-3H3,(H,49,52)(H2,54,55,56)/t41?,42-,43+,44-,47-,48-/m1/s1.

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

[(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate has a molecular weight of 876.25 g/mol, XLogP of 11.94, 42 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-4-yl] 3-undecylheptadecanoate is sourced from PubChem (CID 139637109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).