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

C39H78N2O9 — CID 154586625

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide (PubChem CID 154586625) has the molecular formula C39H78N2O9 and a molecular weight of 719.06 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide
• PubChem CID: 154586625
• Molecular Formula: C39H78N2O9
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.57
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CNCCCCCCCCCCCCC
• InChI: InChI=1S/C39H78N2O9/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32(43)35(45)31(30-49-39-38(48)37(47)36(46)33(29-42)50-39)41-34(44)28-40-27-25-23-21-19-17-14-12-10-8-6-4-2/h31-33,35-40,42-43,45-48H,3-30H2,1-2H3,(H,41,44)/t31-,32+,33?,35-,36-,37-,38?,39-/m0/s1
• InChIKey: LVOHJMLKSUKBKF-ATJJSFJXSA-N
• XLogP: 5.00
• TPSA: 180.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	8
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 N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide (CID 154586625) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CNCCCCCCCCCCCCC.

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

The InChIKey is LVOHJMLKSUKBKF-ATJJSFJXSA-N. The full InChI is InChI=1S/C39H78N2O9/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-32(43)35(45)31(30-49-39-38(48)37(47)36(46)33(29-42)50-39)41-34(44)28-40-27-25-23-21-19-17-14-12-10-8-6-4-2/h31-33,35-40,42-43,45-48H,3-30H2,1-2H3,(H,41,44)/t31-,32+,33?,35-,36-,37-,38?,39-/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide has a molecular weight of 719.06 g/mol, XLogP of 5.00, 34 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(tridecylamino)acetamide is sourced from PubChem (CID 154586625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).