11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

C49H98N2O9 — CID 52919385

About 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide

11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (PubChem CID 52919385) has the molecular formula C49H98N2O9 and a molecular weight of 859.33 g/mol. Its IUPAC name is 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• PubChem CID: 52919385
• Molecular Formula: C49H98N2O9
• Molecular Weight: 859.33 g/mol
• Exact Mass: 858.73
• IUPAC Name: 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCN(CCCCCCC)CCCCCCC
• InChI: InChI=1S/C49H98N2O9/c1-4-7-10-13-14-15-16-17-18-21-24-29-34-42(53)45(55)41(40-59-49-48(58)47(57)46(56)43(39-52)60-49)50-44(54)35-30-25-22-19-20-23-28-33-38-51(36-31-26-11-8-5-2)37-32-27-12-9-6-3/h41-43,45-49,52-53,55-58H,4-40H2,1-3H3,(H,50,54)/t41-,42+,43+,45-,46-,47-,48+,49-/m0/s1
• InChIKey: NFSSLEZAXHVHDX-XAPODPEKSA-N
• XLogP: 8.85
• TPSA: 172.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.33
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The IUPAC name of 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (CID 52919385) is 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

What is the SMILES notation for 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The canonical SMILES for 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCN(CCCCCCC)CCCCCCC.

What is the InChIKey of 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

The InChIKey is NFSSLEZAXHVHDX-XAPODPEKSA-N. The full InChI is InChI=1S/C49H98N2O9/c1-4-7-10-13-14-15-16-17-18-21-24-29-34-42(53)45(55)41(40-59-49-48(58)47(57)46(56)43(39-52)60-49)50-44(54)35-30-25-22-19-20-23-28-33-38-51(36-31-26-11-8-5-2)37-32-27-12-9-6-3/h41-43,45-49,52-53,55-58H,4-40H2,1-3H3,(H,50,54)/t41-,42+,43+,45-,46-,47-,48+,49-/m0/s1.

What are the key properties of 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide?

11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide has a molecular weight of 859.33 g/mol, XLogP of 8.85, 43 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is sourced from PubChem (CID 52919385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).