2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid

C70H131N2O18P — CID 10285501

About 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid

2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid (PubChem CID 10285501) has the molecular formula C70H131N2O18P and a molecular weight of 1319.79 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid
• PubChem CID: 10285501
• Molecular Formula: C70H131N2O18P
• Molecular Weight: 1319.79 g/mol
• Exact Mass: 1318.91
• IUPAC Name: 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid
• SMILES: CCCCCC/C=C\CCCCCCO[C@H](CCCCCCCCCCC)CCO[C@@H]1[C@@H](NC(C)=O)[C@H](OC[C@H]2O[C@H](OCC(=O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O
• InChI: InChI=1S/C70H131N2O18P/c1-6-10-14-18-22-26-28-29-33-36-40-44-49-83-58(47-43-39-35-31-25-21-17-13-9-4)48-51-85-68-64(71-56(5)74)70(88-59(53-73)66(68)90-91(80,81)82)86-54-60-65(79)67(84-50-45-41-37-32-27-23-19-15-11-7-2)63(69(89-60)87-55-62(77)78)72-61(76)52-57(75)46-42-38-34-30-24-20-16-12-8-3/h26,28,58-60,63-70,73,79H,6-25,27,29-55H2,1-5H3,(H,71,74)(H,72,76)(H,77,78)(H2,80,81,82)/b28-26-/t58-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1
• InChIKey: FCYKCIAAPYKILA-CUCVAEMRSA-N
• XLogP: 14.12
• TPSA: 284.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 62
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1319.79
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid?

The IUPAC name of 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid (CID 10285501) is 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid?

The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid is CCCCCC/C=C\CCCCCCO[C@H](CCCCCCCCCCC)CCO[C@@H]1[C@@H](NC(C)=O)[C@H](OC[C@H]2O[C@H](OCC(=O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)(O)O.

What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid?

The InChIKey is FCYKCIAAPYKILA-CUCVAEMRSA-N. The full InChI is InChI=1S/C70H131N2O18P/c1-6-10-14-18-22-26-28-29-33-36-40-44-49-83-58(47-43-39-35-31-25-21-17-13-9-4)48-51-85-68-64(71-56(5)74)70(88-59(53-73)66(68)90-91(80,81)82)86-54-60-65(79)67(84-50-45-41-37-32-27-23-19-15-11-7-2)63(69(89-60)87-55-62(77)78)72-61(76)52-57(75)46-42-38-34-30-24-20-16-12-8-3/h26,28,58-60,63-70,73,79H,6-25,27,29-55H2,1-5H3,(H,71,74)(H,72,76)(H,77,78)(H2,80,81,82)/b28-26-/t58-,59-,60-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid?

2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid has a molecular weight of 1319.79 g/mol, XLogP of 14.12, 62 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid is sourced from PubChem (CID 10285501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).