[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate

C51H74Cl6NO14P — CID 173255936

About [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate

[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate (PubChem CID 173255936) has the molecular formula C51H74Cl6NO14P and a molecular weight of 1168.84 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
• PubChem CID: 173255936
• Molecular Formula: C51H74Cl6NO14P
• Molecular Weight: 1168.84 g/mol
• Exact Mass: 1165.30
• IUPAC Name: [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
• SMILES: CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)OC[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C51H74Cl6NO14P/c1-5-7-9-11-13-15-16-18-22-32-40(67-43(59)33-27-19-17-14-12-10-8-6-2)34-44(60)68-45-41(58-47(61)66-37-50(52,53)54)35-64-42(36-65-48(62)69-49(3,4)51(55,56)57)46(45)72-73(63,70-38-28-23-20-24-29-38)71-39-30-25-21-26-31-39/h20-21,23-26,28-31,40-42,45-46H,5-19,22,27,32-37H2,1-4H3,(H,58,61)/t40-,41+,42-,45-,46-/m1/s1
• InChIKey: JYZSUHSJHLOUDN-LAHMBXDXSA-N
• XLogP: 15.47
• TPSA: 180.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.84
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate?

The IUPAC name of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate (CID 173255936) is [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate?

The canonical SMILES for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate is CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)OC[C@@H]1NC(=O)OCC(Cl)(Cl)Cl)OC(=O)CCCCCCCCCC.

What is the InChIKey of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate?

The InChIKey is JYZSUHSJHLOUDN-LAHMBXDXSA-N. The full InChI is InChI=1S/C51H74Cl6NO14P/c1-5-7-9-11-13-15-16-18-22-32-40(67-43(59)33-27-19-17-14-12-10-8-6-2)34-44(60)68-45-41(58-47(61)66-37-50(52,53)54)35-64-42(36-65-48(62)69-49(3,4)51(55,56)57)46(45)72-73(63,70-38-28-23-20-24-29-38)71-39-30-25-21-26-31-39/h20-21,23-26,28-31,40-42,45-46H,5-19,22,27,32-37H2,1-4H3,(H,58,61)/t40-,41+,42-,45-,46-/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate?

[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate has a molecular weight of 1168.84 g/mol, XLogP of 15.47, 34 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate is sourced from PubChem (CID 173255936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).