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

C35H70N2O8 — CID 11215914

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

11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (PubChem CID 11215914) has the molecular formula C35H70N2O8 and a molecular weight of 646.95 g/mol. Its IUPAC name is 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

Molecular Properties

• Compound Name: 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• PubChem CID: 11215914
• Molecular Formula: C35H70N2O8
• Molecular Weight: 646.95 g/mol
• Exact Mass: 646.51
• IUPAC Name: 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
• SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCN
• InChI: InChI=1S/C35H70N2O8/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-29(39)28(27-44-35-34(43)33(42)32(41)30(26-38)45-35)37-31(40)24-21-18-15-12-13-16-19-22-25-36/h28-30,32-35,38-39,41-43H,2-27,36H2,1H3,(H,37,40)/t28-,29+,30+,32+,33-,34+,35-/m0/s1
• InChIKey: HPCCYAJAZIHKKD-MRJHIKODSA-N
• XLogP: 4.60
• TPSA: 174.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.95
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide (CID 11215914) is 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide.

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

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

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

The InChIKey is HPCCYAJAZIHKKD-MRJHIKODSA-N. The full InChI is InChI=1S/C35H70N2O8/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-23-29(39)28(27-44-35-34(43)33(42)32(41)30(26-38)45-35)37-31(40)24-21-18-15-12-13-16-19-22-25-36/h28-30,32-35,38-39,41-43H,2-27,36H2,1H3,(H,37,40)/t28-,29+,30+,32+,33-,34+,35-/m0/s1.

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

11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide has a molecular weight of 646.95 g/mol, XLogP of 4.60, 30 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide is sourced from PubChem (CID 11215914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).