(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid

C81H151N2O19P — CID 71452796

About (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid (PubChem CID 71452796) has the molecular formula C81H151N2O19P and a molecular weight of 1488.07 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
• PubChem CID: 71452796
• Molecular Formula: C81H151N2O19P
• Molecular Weight: 1488.07 g/mol
• Exact Mass: 1487.06
• IUPAC Name: (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
• SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C81H151N2O19P/c1-7-13-19-25-31-34-40-43-49-55-66(97-73(87)58-52-46-37-28-22-16-10-4)61-71(85)82-69(80(91)92)65-96-81-77(83-72(86)62-67(56-50-44-41-35-32-26-20-14-8-2)98-74(88)59-53-47-38-29-23-17-11-5)79(78(70(64-84)100-81)102-103(93,94)95)101-76(90)63-68(57-51-45-42-36-33-27-21-15-9-3)99-75(89)60-54-48-39-30-24-18-12-6/h66-70,77-79,81,84H,7-65H2,1-6H3,(H,82,85)(H,83,86)(H,91,92)(H2,93,94,95)/t66-,67-,68-,69+,70?,77+,78+,79?,81-/m1/s1
• InChIKey: REEGNIYAMZUTIO-ZXJXTUAYSA-N
• XLogP: 19.25
• TPSA: 306.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 73
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.07
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?

The IUPAC name of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid (CID 71452796) is (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(=O)CCCCCCCCC.

What is the InChIKey of (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?

The InChIKey is REEGNIYAMZUTIO-ZXJXTUAYSA-N. The full InChI is InChI=1S/C81H151N2O19P/c1-7-13-19-25-31-34-40-43-49-55-66(97-73(87)58-52-46-37-28-22-16-10-4)61-71(85)82-69(80(91)92)65-96-81-77(83-72(86)62-67(56-50-44-41-35-32-26-20-14-8-2)98-74(88)59-53-47-38-29-23-17-11-5)79(78(70(64-84)100-81)102-103(93,94)95)101-76(90)63-68(57-51-45-42-36-33-27-21-15-9-3)99-75(89)60-54-48-39-30-24-18-12-6/h66-70,77-79,81,84H,7-65H2,1-6H3,(H,82,85)(H,83,86)(H,91,92)(H2,93,94,95)/t66-,67-,68-,69+,70?,77+,78+,79?,81-/m1/s1.

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

(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid has a molecular weight of 1488.07 g/mol, XLogP of 19.25, 73 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 71452796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).