[(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate

C48H92NO13P — CID 139613947

About [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate

[(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate (PubChem CID 139613947) has the molecular formula C48H92NO13P and a molecular weight of 922.23 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate
• PubChem CID: 139613947
• Molecular Formula: C48H92NO13P
• Molecular Weight: 922.23 g/mol
• Exact Mass: 921.63
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate
• SMILES: CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@H]1NC(=O)CCCCCCCCC
• InChI: InChI=1S/C48H92NO13P/c1-4-7-10-13-16-18-20-22-25-27-30-33-39(51)36-43(54)60-47-45(49-42(53)35-32-29-24-15-12-9-6-3)48(59-41(38-50)46(47)62-63(56,57)58)61-44(55)37-40(52)34-31-28-26-23-21-19-17-14-11-8-5-2/h39-41,45-48,50-52H,4-38H2,1-3H3,(H,49,53)(H2,56,57,58)/t39-,40-,41-,45-,46-,47-,48-/m1/s1
• InChIKey: CBHAFUNQTQARGS-MYRKYNHRSA-N
• XLogP: 10.17
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.23
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate (CID 139613947) is [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate is CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@H]1NC(=O)CCCCCCCCC.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate?

The InChIKey is CBHAFUNQTQARGS-MYRKYNHRSA-N. The full InChI is InChI=1S/C48H92NO13P/c1-4-7-10-13-16-18-20-22-25-27-30-33-39(51)36-43(54)60-47-45(49-42(53)35-32-29-24-15-12-9-6-3)48(59-41(38-50)46(47)62-63(56,57)58)61-44(55)37-40(52)34-31-28-26-23-21-19-17-14-11-8-5-2/h39-41,45-48,50-52H,4-38H2,1-3H3,(H,49,53)(H2,56,57,58)/t39-,40-,41-,45-,46-,47-,48-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate?

[(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate has a molecular weight of 922.23 g/mol, XLogP of 10.17, 42 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-(decanoylamino)-2-[(3R)-3-hydroxyhexadecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxyhexadecanoate is sourced from PubChem (CID 139613947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).