21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid

C73H139N2O19P — CID 25170811

About 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid

21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid (PubChem CID 25170811) has the molecular formula C73H139N2O19P and a molecular weight of 1379.88 g/mol. Its IUPAC name is 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid.

Molecular Properties

• Compound Name: 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid
• PubChem CID: 25170811
• Molecular Formula: C73H139N2O19P
• Molecular Weight: 1379.88 g/mol
• Exact Mass: 1378.97
• IUPAC Name: 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCCCCCCCCCCCCCCCCCCCC(=O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C73H139N2O19P/c1-4-7-10-13-16-29-34-39-44-49-58(77)54-62(78)74-66-69(84)68(83)61(93-72(66)89-53-48-43-38-33-28-26-24-22-20-19-21-23-25-27-32-36-41-46-51-64(80)81)57-90-73-67(70(85)71(60(56-76)92-73)94-95(86,87)88)75-63(79)55-59(50-45-40-35-30-17-14-11-8-5-2)91-65(82)52-47-42-37-31-18-15-12-9-6-3/h58-61,66-73,76-77,83-85H,4-57H2,1-3H3,(H,74,78)(H,75,79)(H,80,81)(H2,86,87,88)/t58-,59-,60-,61-,66-,67-,68-,69-,70-,71-,72+,73-/m1/s1
• InChIKey: ZPUVETCVXFABEI-MRMWNHBJSA-N
• XLogP: 14.30
• TPSA: 326.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 65
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1379.88
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid?

The IUPAC name of 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid (CID 25170811) is 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid.

What is the SMILES notation for 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid?

The canonical SMILES for 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCCCCCCCCCCCCCCCCCCCC(=O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid?

The InChIKey is ZPUVETCVXFABEI-MRMWNHBJSA-N. The full InChI is InChI=1S/C73H139N2O19P/c1-4-7-10-13-16-29-34-39-44-49-58(77)54-62(78)74-66-69(84)68(83)61(93-72(66)89-53-48-43-38-33-28-26-24-22-20-19-21-23-25-27-32-36-41-46-51-64(80)81)57-90-73-67(70(85)71(60(56-76)92-73)94-95(86,87)88)75-63(79)55-59(50-45-40-35-30-17-14-11-8-5-2)91-65(82)52-47-42-37-31-18-15-12-9-6-3/h58-61,66-73,76-77,83-85H,4-57H2,1-3H3,(H,74,78)(H,75,79)(H,80,81)(H2,86,87,88)/t58-,59-,60-,61-,66-,67-,68-,69-,70-,71-,72+,73-/m1/s1.

What are the key properties of 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid?

21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid has a molecular weight of 1379.88 g/mol, XLogP of 14.30, 65 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxyhenicosanoic acid is sourced from PubChem (CID 25170811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).