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

C70H131N4O18P — CID 139616229

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

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate (PubChem CID 139616229) has the molecular formula C70H131N4O18P and a molecular weight of 1347.80 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate
• PubChem CID: 139616229
• Molecular Formula: C70H131N4O18P
• Molecular Weight: 1347.80 g/mol
• Exact Mass: 1346.92
• IUPAC Name: [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)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)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CNC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C70H131N4O18P/c1-6-11-15-19-23-27-29-33-37-41-45-49-59(78)73-63-67(90-61(80)51-71-57(76)47-43-39-35-31-25-21-17-13-8-3)65(82)56(89-69(63)86-10-5)54-87-70-64(74-60(79)50-46-42-38-34-30-28-24-20-16-12-7-2)68(66(55(53-75)88-70)92-93(83,84)85)91-62(81)52-72-58(77)48-44-40-36-32-26-22-18-14-9-4/h55-56,63-70,75,82H,6-54H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)(H,74,79)(H2,83,84,85)/t55-,56-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1
• InChIKey: KEFGLVXQSNYLGH-AHARMCRHSA-N
• XLogP: 12.59
• TPSA: 313.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 60
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.80
LogP ≤ 5	12.59
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-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate (CID 139616229) is [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)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)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CNC(=O)CCCCCCCCCCC.

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

The InChIKey is KEFGLVXQSNYLGH-AHARMCRHSA-N. The full InChI is InChI=1S/C70H131N4O18P/c1-6-11-15-19-23-27-29-33-37-41-45-49-59(78)73-63-67(90-61(80)51-71-57(76)47-43-39-35-31-25-21-17-13-8-3)65(82)56(89-69(63)86-10-5)54-87-70-64(74-60(79)50-46-42-38-34-30-28-24-20-16-12-7-2)68(66(55(53-75)88-70)92-93(83,84)85)91-62(81)52-72-58(77)48-44-40-36-32-26-22-18-14-9-4/h55-56,63-70,75,82H,6-54H2,1-5H3,(H,71,76)(H,72,77)(H,73,78)(H,74,79)(H2,83,84,85)/t55-,56-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1.

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

[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-4-[2-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate has a molecular weight of 1347.80 g/mol, XLogP of 12.59, 60 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-(dodecanoylamino)acetyl]oxy-6-(hydroxymethyl)-5-phosphonooxy-3-(tetradecanoylamino)oxan-2-yl]oxymethyl]-6-ethoxy-3-hydroxy-5-(tetradecanoylamino)oxan-4-yl] 2-(dodecanoylamino)acetate is sourced from PubChem (CID 139616229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).