benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate

C55H63Cl3N2O12 — CID 166498014

About benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate

benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate (PubChem CID 166498014) has the molecular formula C55H63Cl3N2O12 and a molecular weight of 1050.47 g/mol. Its IUPAC name is benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 166498014
• Molecular Formula: C55H63Cl3N2O12
• Molecular Weight: 1050.47 g/mol
• Exact Mass: 1048.34
• IUPAC Name: benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
• SMILES: C[C@@H]1OC(OC2[C@H](O)C(COCc3ccccc3)O[C@@H](OCCCCCNC(=O)OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C55H63Cl3N2O12/c1-38-47(66-33-40-22-10-3-11-23-40)49(67-34-41-24-12-4-13-25-41)50(68-35-42-26-14-5-15-27-42)52(70-38)72-48-45(60-53(62)55(56,57)58)51(71-44(46(48)61)37-64-32-39-20-8-2-9-21-39)65-31-19-7-18-30-59-54(63)69-36-43-28-16-6-17-29-43/h2-6,8-17,20-29,38,44-52,61H,7,18-19,30-37H2,1H3,(H,59,63)(H,60,62)/t38-,44?,45-,46+,47+,48?,49?,50-,51+,52?/m0/s1
• InChIKey: CCFVALMIOPZGQI-NCBYOXCESA-N
• XLogP: 9.14
• TPSA: 161.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.47
LogP ≤ 5	9.14
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate (CID 166498014) is benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate is C[C@@H]1OC(OC2[C@H](O)C(COCc3ccccc3)O[C@@H](OCCCCCNC(=O)OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The InChIKey is CCFVALMIOPZGQI-NCBYOXCESA-N. The full InChI is InChI=1S/C55H63Cl3N2O12/c1-38-47(66-33-40-22-10-3-11-23-40)49(67-34-41-24-12-4-13-25-41)50(68-35-42-26-14-5-15-27-42)52(70-38)72-48-45(60-53(62)55(56,57)58)51(71-44(46(48)61)37-64-32-39-20-8-2-9-21-39)65-31-19-7-18-30-59-54(63)69-36-43-28-16-6-17-29-43/h2-6,8-17,20-29,38,44-52,61H,7,18-19,30-37H2,1H3,(H,59,63)(H,60,62)/t38-,44?,45-,46+,47+,48?,49?,50-,51+,52?/m0/s1.

What are the key properties of benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate has a molecular weight of 1050.47 g/mol, XLogP of 9.14, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 166498014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).