(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid

C86H152N2O16 — CID 162525080

About (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid (PubChem CID 162525080) has the molecular formula C86H152N2O16 and a molecular weight of 1470.16 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
• PubChem CID: 162525080
• Molecular Formula: C86H152N2O16
• Molecular Weight: 1470.16 g/mol
• Exact Mass: 1469.11
• IUPAC Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid
• SMILES: CCCCCCCCCCC[C@H](CC(=O)NC1C(OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)C(O)C1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C86H152N2O16/c1-6-11-16-21-26-29-34-40-50-59-71(100-78(92)62-53-43-32-24-19-14-9-4)65-76(90)87-74(85(97)98)69-99-86-82(88-77(91)66-72(60-51-41-35-30-27-22-17-12-7-2)101-79(93)63-54-44-33-25-20-15-10-5)84(83(96)75(68-89)103-86)104-81(95)67-73(61-52-42-36-31-28-23-18-13-8-3)102-80(94)64-55-45-38-37-39-47-56-70-57-48-46-49-58-70/h46,48-49,57-58,71-75,82-84,86,89,96H,6-45,47,50-56,59-69H2,1-5H3,(H,87,90)(H,88,91)(H,97,98)/t71-,72-,73-,74+,75?,82?,83?,84?,86?/m1/s1
• InChIKey: ZGUPTYLRKUHXKC-YIRDFPFVSA-N
• XLogP: 19.97
• TPSA: 259.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1470.16
LogP ≤ 5	19.97
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid (CID 162525080) is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid is CCCCCCCCCCC[C@H](CC(=O)NC1C(OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)C(O)C1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCc1ccccc1)OC(=O)CCCCCCCCC.

What is the InChIKey of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid?

The InChIKey is ZGUPTYLRKUHXKC-YIRDFPFVSA-N. The full InChI is InChI=1S/C86H152N2O16/c1-6-11-16-21-26-29-34-40-50-59-71(100-78(92)62-53-43-32-24-19-14-9-4)65-76(90)87-74(85(97)98)69-99-86-82(88-77(91)66-72(60-51-41-35-30-27-22-17-12-7-2)101-79(93)63-54-44-33-25-20-15-10-5)84(83(96)75(68-89)103-86)104-81(95)67-73(61-52-42-36-31-28-23-18-13-8-3)102-80(94)64-55-45-38-37-39-47-56-70-57-48-46-49-58-70/h46,48-49,57-58,71-75,82-84,86,89,96H,6-45,47,50-56,59-69H2,1-5H3,(H,87,90)(H,88,91)(H,97,98)/t71-,72-,73-,74+,75?,82?,83?,84?,86?/m1/s1.

What are the key properties of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid?

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid has a molecular weight of 1470.16 g/mol, XLogP of 19.97, 72 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-(9-phenylnonanoyloxy)tetradecanoyl]oxyoxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 162525080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).