[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate

C80H151N2O17P — CID 58982609

About [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate

[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate (PubChem CID 58982609) has the molecular formula C80H151N2O17P and a molecular weight of 1444.06 g/mol. Its IUPAC name is [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
• PubChem CID: 58982609
• Molecular Formula: C80H151N2O17P
• Molecular Weight: 1444.06 g/mol
• Exact Mass: 1443.08
• IUPAC Name: [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1OC(CO)[C@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C80H151N2O17P/c1-7-13-19-25-31-34-40-43-49-55-67(94-73(86)58-52-46-37-28-22-16-10-4)63-71(84)81-61-62-93-80-77(82-72(85)64-68(56-50-44-41-35-32-26-20-14-8-2)95-74(87)59-53-47-38-29-23-17-11-5)79(78(70(66-83)97-80)99-100(90,91)92)98-76(89)65-69(57-51-45-42-36-33-27-21-15-9-3)96-75(88)60-54-48-39-30-24-18-12-6/h67-70,77-80,83H,7-66H2,1-6H3,(H,81,84)(H,82,85)(H2,90,91,92)/t67-,68-,69-,70?,77?,78+,79-,80-/m1/s1
• InChIKey: YBULXGWCOWTMLE-CJWMDIOVSA-N
• XLogP: 19.80
• TPSA: 268.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.06
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?

The IUPAC name of [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate (CID 58982609) is [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate.

What is the SMILES notation for [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?

The canonical SMILES for [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate is CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1OC(CO)[C@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.

What is the InChIKey of [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?

The InChIKey is YBULXGWCOWTMLE-CJWMDIOVSA-N. The full InChI is InChI=1S/C80H151N2O17P/c1-7-13-19-25-31-34-40-43-49-55-67(94-73(86)58-52-46-37-28-22-16-10-4)63-71(84)81-61-62-93-80-77(82-72(85)64-68(56-50-44-41-35-32-26-20-14-8-2)95-74(87)59-53-47-38-29-23-17-11-5)79(78(70(66-83)97-80)99-100(90,91)92)98-76(89)65-69(57-51-45-42-36-33-27-21-15-9-3)96-75(88)60-54-48-39-30-24-18-12-6/h67-70,77-80,83H,7-66H2,1-6H3,(H,81,84)(H,82,85)(H2,90,91,92)/t67-,68-,69-,70?,77?,78+,79-,80-/m1/s1.

What are the key properties of [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate?

[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate has a molecular weight of 1444.06 g/mol, XLogP of 19.80, 72 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate is sourced from PubChem (CID 58982609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).