benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C48H86N2O7 — CID 18633902

About benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 18633902) has the molecular formula C48H86N2O7 and a molecular weight of 803.22 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• PubChem CID: 18633902
• Molecular Formula: C48H86N2O7
• Molecular Weight: 803.22 g/mol
• Exact Mass: 802.64
• IUPAC Name: benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C48H86N2O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-43(52)50(38-34-29-27-25-23-21-18-16-14-12-10-8-6-4-2)47-44(46(54)45(53)42(39-51)57-47)49-48(55)56-40-41-35-31-30-32-36-41/h30-32,35-36,42,44-47,51,53-54H,3-29,33-34,37-40H2,1-2H3,(H,49,55)/t42-,44-,45-,46-,47-/m1/s1
• InChIKey: DDNXSTMREJDRLJ-RYGVAVLASA-N
• XLogP: 11.29
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.22
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 18633902) is benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The InChIKey is DDNXSTMREJDRLJ-RYGVAVLASA-N. The full InChI is InChI=1S/C48H86N2O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33-37-43(52)50(38-34-29-27-25-23-21-18-16-14-12-10-8-6-4-2)47-44(46(54)45(53)42(39-51)57-47)49-48(55)56-40-41-35-31-30-32-36-41/h30-32,35-36,42,44-47,51,53-54H,3-29,33-34,37-40H2,1-2H3,(H,49,55)/t42-,44-,45-,46-,47-/m1/s1.

What are the key properties of benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 803.22 g/mol, XLogP of 11.29, 36 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3R,4R,5S,6R)-2-[hexadecyl(octadecanoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 18633902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).