octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate

C45H89N3O7 — CID 67919028

About octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate

octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate (PubChem CID 67919028) has the molecular formula C45H89N3O7 and a molecular weight of 784.22 g/mol. Its IUPAC name is octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate.

Molecular Properties

• Compound Name: octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate
• PubChem CID: 67919028
• Molecular Formula: C45H89N3O7
• Molecular Weight: 784.22 g/mol
• Exact Mass: 783.67
• IUPAC Name: octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)CN
• InChI: InChI=1S/C45H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(44-41(47-40(50)37-46)43(52)42(51)39(38-49)55-44)45(53)54-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,41-44,49,51-52H,3-38,46H2,1-2H3,(H,47,50)/t39-,41-,42+,43-,44-/m1/s1
• InChIKey: ZIJLATACXNSZNH-SKTVCINISA-N
• XLogP: 9.83
• TPSA: 154.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.22
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate?

The IUPAC name of octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate (CID 67919028) is octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate.

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

The canonical SMILES for octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCOC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)CN.

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

The InChIKey is ZIJLATACXNSZNH-SKTVCINISA-N. The full InChI is InChI=1S/C45H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(44-41(47-40(50)37-46)43(52)42(51)39(38-49)55-44)45(53)54-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,41-44,49,51-52H,3-38,46H2,1-2H3,(H,47,50)/t39-,41-,42+,43-,44-/m1/s1.

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

octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate has a molecular weight of 784.22 g/mol, XLogP of 9.83, 38 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl N-[(2R,3R,4R,5R,6R)-3-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecylcarbamate is sourced from PubChem (CID 67919028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).