[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate

C49H77Cl3NO12P — CID 90720276

About [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate

[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate (PubChem CID 90720276) has the molecular formula C49H77Cl3NO12P and a molecular weight of 1009.48 g/mol. Its IUPAC name is [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
• PubChem CID: 90720276
• Molecular Formula: C49H77Cl3NO12P
• Molecular Weight: 1009.48 g/mol
• Exact Mass: 1007.42
• IUPAC Name: [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CCO[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@H](CO)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C49H77Cl3NO12P/c1-3-5-7-9-11-13-14-16-18-20-28-34-43(55)61-39(29-23-19-17-15-12-10-8-6-4-2)35-36-59-46-44(53-48(57)60-38-49(50,51)52)47(56)62-42(37-54)45(46)65-66(58,63-40-30-24-21-25-31-40)64-41-32-26-22-27-33-41/h21-22,24-27,30-33,39,42,44-47,54,56H,3-20,23,28-29,34-38H2,1-2H3,(H,53,57)/t39-,42-,44-,45-,46-,47+/m1/s1
• InChIKey: ARMQQLIWZQDFRI-AECJVYMUSA-N
• XLogP: 13.12
• TPSA: 168.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.48
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate?

The IUPAC name of [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate (CID 90720276) is [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate.

What is the SMILES notation for [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate?

The canonical SMILES for [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CCO[C@@H]1[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O)O[C@H](CO)[C@H]1OP(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate?

The InChIKey is ARMQQLIWZQDFRI-AECJVYMUSA-N. The full InChI is InChI=1S/C49H77Cl3NO12P/c1-3-5-7-9-11-13-14-16-18-20-28-34-43(55)61-39(29-23-19-17-15-12-10-8-6-4-2)35-36-59-46-44(53-48(57)60-38-49(50,51)52)47(56)62-42(37-54)45(46)65-66(58,63-40-30-24-21-25-31-40)64-41-32-26-22-27-33-41/h21-22,24-27,30-33,39,42,44-47,54,56H,3-20,23,28-29,34-38H2,1-2H3,(H,53,57)/t39-,42-,44-,45-,46-,47+/m1/s1.

What are the key properties of [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate?

[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate has a molecular weight of 1009.48 g/mol, XLogP of 13.12, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 90720276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).