[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate

C66H123N4O18P — CID 139616231

About [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate (PubChem CID 139616231) has the molecular formula C66H123N4O18P and a molecular weight of 1291.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate
• PubChem CID: 139616231
• Molecular Formula: C66H123N4O18P
• Molecular Weight: 1291.69 g/mol
• Exact Mass: 1290.86
• IUPAC Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCC)[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](OC(=O)CNC(=O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CNC(=O)CCCCCCCCC
• InChI: InChI=1S/C66H123N4O18P/c1-6-11-15-19-23-25-27-29-33-37-41-45-55(74)69-59-63(86-57(76)47-67-53(72)43-39-35-31-21-17-13-8-3)61(78)52(85-65(59)82-10-5)50-83-66-60(70-56(75)46-42-38-34-30-28-26-24-20-16-12-7-2)64(62(51(49-71)84-66)88-89(79,80)81)87-58(77)48-68-54(73)44-40-36-32-22-18-14-9-4/h51-52,59-66,71,78H,6-50H2,1-5H3,(H,67,72)(H,68,73)(H,69,74)(H,70,75)(H2,79,80,81)/t51-,52-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1
• InChIKey: YQCFDHOAQYQUHG-WUZFKSFYSA-N
• XLogP: 11.03
• TPSA: 313.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 56
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.69
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	8
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 [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate (CID 139616231) is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate is CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCC)[C@H](NC(=O)CCCCCCCCCCCCC)[C@@H](OC(=O)CNC(=O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CNC(=O)CCCCCCCCC.

What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate?

The InChIKey is YQCFDHOAQYQUHG-WUZFKSFYSA-N. The full InChI is InChI=1S/C66H123N4O18P/c1-6-11-15-19-23-25-27-29-33-37-41-45-55(74)69-59-63(86-57(76)47-67-53(72)43-39-35-31-21-17-13-8-3)61(78)52(85-65(59)82-10-5)50-83-66-60(70-56(75)46-42-38-34-30-28-26-24-20-16-12-7-2)64(62(51(49-71)84-66)88-89(79,80)81)87-58(77)48-68-54(73)44-40-36-32-22-18-14-9-4/h51-52,59-66,71,78H,6-50H2,1-5H3,(H,67,72)(H,68,73)(H,69,74)(H,70,75)(H2,79,80,81)/t51-,52-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate?

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate has a molecular weight of 1291.69 g/mol, XLogP of 11.03, 56 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(decanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(decanoylamino)acetate is sourced from PubChem (CID 139616231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).