[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

C39H70Cl3NO10 — CID 56626638

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate (PubChem CID 56626638) has the molecular formula C39H70Cl3NO10 and a molecular weight of 819.34 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
• PubChem CID: 56626638
• Molecular Formula: C39H70Cl3NO10
• Molecular Weight: 819.34 g/mol
• Exact Mass: 817.41
• IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C39H70Cl3NO10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(46)51-30(25-23-21-19-17-12-10-8-6-4-2)27-32(45)43-34-36(35(47)31(28-44)52-37(34)48)53-38(49)50-29-39(40,41)42/h30-31,34-37,44,47-48H,3-29H2,1-2H3,(H,43,45)/t30-,31-,34-,35-,36-,37-/m1/s1
• InChIKey: BCPMNPOXEABLRG-XQJYAULGSA-N
• XLogP: 9.14
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.34
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate?

The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate (CID 56626638) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate.

What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate?

The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate?

The InChIKey is BCPMNPOXEABLRG-XQJYAULGSA-N. The full InChI is InChI=1S/C39H70Cl3NO10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-33(46)51-30(25-23-21-19-17-12-10-8-6-4-2)27-32(45)43-34-36(35(47)31(28-44)52-37(34)48)53-38(49)50-29-39(40,41)42/h30-31,34-37,44,47-48H,3-29H2,1-2H3,(H,43,45)/t30-,31-,34-,35-,36-,37-/m1/s1.

What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate?

[(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate has a molecular weight of 819.34 g/mol, XLogP of 9.14, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(2,2,2-trichloroethoxycarbonyloxy)oxan-3-yl]amino]-1-oxotetradecan-3-yl] hexadecanoate is sourced from PubChem (CID 56626638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).