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

C52H80Cl3FNO11P — CID 23556668

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

[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate (PubChem CID 23556668) has the molecular formula C52H80Cl3FNO11P and a molecular weight of 1051.54 g/mol. Its IUPAC name is [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
• PubChem CID: 23556668
• Molecular Formula: C52H80Cl3FNO11P
• Molecular Weight: 1051.54 g/mol
• Exact Mass: 1049.45
• IUPAC Name: [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
• SMILES: C=CCO[C@H]1O[C@H](CF)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C52H80Cl3FNO11P/c1-4-7-9-11-13-15-16-18-20-22-30-36-46(58)64-42(31-25-21-19-17-14-12-10-8-5-2)37-39-61-49-47(57-51(59)63-41-52(53,54)55)50(62-38-6-3)65-45(40-56)48(49)68-69(60,66-43-32-26-23-27-33-43)67-44-34-28-24-29-35-44/h6,23-24,26-29,32-35,42,45,47-50H,3-5,7-22,25,30-31,36-41H2,1-2H3,(H,57,59)/t42-,45-,47-,48-,49-,50+/m1/s1
• InChIKey: RGVURYXPVPNJRB-JCGKGHHSSA-N
• XLogP: 15.31
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.54
LogP ≤ 5	15.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate?

The IUPAC name of [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate (CID 23556668) is [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate.

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

The canonical SMILES for [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate is C=CCO[C@H]1O[C@H](CF)[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H](OCC[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)OCC(Cl)(Cl)Cl.

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

The InChIKey is RGVURYXPVPNJRB-JCGKGHHSSA-N. The full InChI is InChI=1S/C52H80Cl3FNO11P/c1-4-7-9-11-13-15-16-18-20-22-30-36-46(58)64-42(31-25-21-19-17-14-12-10-8-5-2)37-39-61-49-47(57-51(59)63-41-52(53,54)55)50(62-38-6-3)65-45(40-56)48(49)68-69(60,66-43-32-26-23-27-33-43)67-44-34-28-24-29-35-44/h6,23-24,26-29,32-35,42,45,47-50H,3-5,7-22,25,30-31,36-41H2,1-2H3,(H,57,59)/t42-,45-,47-,48-,49-,50+/m1/s1.

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

[(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate has a molecular weight of 1051.54 g/mol, XLogP of 15.31, 39 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S,3S,4R,5R,6S)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 23556668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).