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

C50H90N2O7 — CID 150247072

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

benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate (PubChem CID 150247072) has the molecular formula C50H90N2O7 and a molecular weight of 831.28 g/mol. Its IUPAC name is benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate
• PubChem CID: 150247072
• Molecular Formula: C50H90N2O7
• Molecular Weight: 831.28 g/mol
• Exact Mass: 830.67
• IUPAC Name: benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C50H90N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-52(45(54)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-46(48(56)47(55)44(41-53)59-49)51-50(57)58-42-43-37-33-32-34-38-43/h32-34,37-38,44,46-49,53,55-56H,3-31,35-36,39-42H2,1-2H3,(H,51,57)/t44-,46-,47-,48-,49?/m1/s1
• InChIKey: FYSXHPXJVZAIPL-PDHXEEHZSA-N
• XLogP: 12.07
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.28
LogP ≤ 5	12.07
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-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate (CID 150247072) is benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)OCc1ccccc1.

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

The InChIKey is FYSXHPXJVZAIPL-PDHXEEHZSA-N. The full InChI is InChI=1S/C50H90N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-52(45(54)39-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-46(48(56)47(55)44(41-53)59-49)51-50(57)58-42-43-37-33-32-34-38-43/h32-34,37-38,44,46-49,53,55-56H,3-31,35-36,39-42H2,1-2H3,(H,51,57)/t44-,46-,47-,48-,49?/m1/s1.

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

benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate has a molecular weight of 831.28 g/mol, XLogP of 12.07, 38 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadecanoyl(octadecyl)amino]oxan-3-yl]carbamate is sourced from PubChem (CID 150247072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).