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

C82H150N2O17 — CID 58475059

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

(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 58475059) has the molecular formula C82H150N2O17 and a molecular weight of 1436.10 g/mol. Its IUPAC name is (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 58475059
• Molecular Formula: C82H150N2O17
• Molecular Weight: 1436.10 g/mol
• Exact Mass: 1435.09
• IUPAC Name: (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: CCCCCCCCCCC[C@H](CC(=O)NC1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)[C@H](OC=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C82H150N2O17/c1-7-13-19-25-31-34-40-43-49-55-67(97-74(89)58-52-46-37-28-22-16-10-4)61-72(87)83-70(81(93)94)65-95-82-78(84-73(88)62-68(56-50-44-41-35-32-26-20-14-8-2)98-75(90)59-53-47-38-29-23-17-11-5)80(79(96-66-86)71(64-85)100-82)101-77(92)63-69(57-51-45-42-36-33-27-21-15-9-3)99-76(91)60-54-48-39-30-24-18-12-6/h66-71,78-80,82,85H,7-65H2,1-6H3,(H,83,87)(H,84,88)(H,93,94)/t67-,68-,69-,70-,71?,78?,79+,80-,82-/m1/s1
• InChIKey: MUZMFCKSGARWMQ-OQCZSNSJSA-N
• XLogP: 19.32
• TPSA: 265.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 73
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.10
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid (CID 58475059) is (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid.

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

The canonical SMILES for (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is CCCCCCCCCCC[C@H](CC(=O)NC1[C@H](OC[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(=O)O)OC(CO)[C@H](OC=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.

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

The InChIKey is MUZMFCKSGARWMQ-OQCZSNSJSA-N. The full InChI is InChI=1S/C82H150N2O17/c1-7-13-19-25-31-34-40-43-49-55-67(97-74(89)58-52-46-37-28-22-16-10-4)61-72(87)83-70(81(93)94)65-95-82-78(84-73(88)62-68(56-50-44-41-35-32-26-20-14-8-2)98-75(90)59-53-47-38-29-23-17-11-5)80(79(96-66-86)71(64-85)100-82)101-77(92)63-69(57-51-45-42-36-33-27-21-15-9-3)99-76(91)60-54-48-39-30-24-18-12-6/h66-71,78-80,82,85H,7-65H2,1-6H3,(H,83,87)(H,84,88)(H,93,94)/t67-,68-,69-,70-,71?,78?,79+,80-,82-/m1/s1.

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

(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 1436.10 g/mol, XLogP of 19.32, 73 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 58475059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).