[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C49H74Cl3FNO12P — CID 101067175

About [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 101067175) has the molecular formula C49H74Cl3FNO12P and a molecular weight of 1025.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• PubChem CID: 101067175
• Molecular Formula: C49H74Cl3FNO12P
• Molecular Weight: 1025.46 g/mol
• Exact Mass: 1023.40
• IUPAC Name: [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](CF)OC(O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C49H74Cl3FNO12P/c1-3-5-7-9-11-13-14-16-18-20-28-34-42(55)61-40(33-23-19-17-15-12-10-8-6-4-2)35-43(56)63-46-44(54-48(58)60-37-49(50,51)52)47(57)62-41(36-53)45(46)66-67(59,64-38-29-24-21-25-30-38)65-39-31-26-22-27-32-39/h21-22,24-27,29-32,40-41,44-47,57H,3-20,23,28,33-37H2,1-2H3,(H,54,58)/t40-,41-,44-,45-,46-,47?/m1/s1
• InChIKey: CRXUANSAQUVVNM-OLCAEBPXSA-N
• XLogP: 13.63
• TPSA: 165.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.46
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?

The IUPAC name of [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 101067175) is [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](CF)OC(O)[C@@H]1NC(=O)OCC(Cl)(Cl)Cl.

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

The InChIKey is CRXUANSAQUVVNM-OLCAEBPXSA-N. The full InChI is InChI=1S/C49H74Cl3FNO12P/c1-3-5-7-9-11-13-14-16-18-20-28-34-42(55)61-40(33-23-19-17-15-12-10-8-6-4-2)35-43(56)63-46-44(54-48(58)60-37-49(50,51)52)47(57)62-41(36-53)45(46)66-67(59,64-38-29-24-21-25-30-38)65-39-31-26-22-27-32-39/h21-22,24-27,29-32,40-41,44-47,57H,3-20,23,28,33-37H2,1-2H3,(H,54,58)/t40-,41-,44-,45-,46-,47?/m1/s1.

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

[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1025.46 g/mol, XLogP of 13.63, 35 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 101067175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).