N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide

C39H71NO18 — CID 166012202

About N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide

N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide (PubChem CID 166012202) has the molecular formula C39H71NO18 and a molecular weight of 841.99 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide
• PubChem CID: 166012202
• Molecular Formula: C39H71NO18
• Molecular Weight: 841.99 g/mol
• Exact Mass: 841.47
• IUPAC Name: N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O)NC(=O)CC
• InChI: InChI=1S/C39H71NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23(44)22(40-27(45)4-2)21-53-37-33(51)30(48)35(25(19-42)55-37)58-39-34(52)31(49)36(26(20-43)56-39)57-38-32(50)29(47)28(46)24(18-41)54-38/h16-17,22-26,28-39,41-44,46-52H,3-15,18-21H2,1-2H3,(H,40,45)/b17-16+/t22-,23+,24?,25?,26?,28-,29-,30+,31?,32?,33?,34?,35+,36-,37+,38+,39-/m0/s1
• InChIKey: NPMWBNKVKIXXTF-BWKHXCPRSA-N
• XLogP: -2.04
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.99
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide?

The IUPAC name of N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide (CID 166012202) is N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide.

What is the SMILES notation for N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide?

The canonical SMILES for N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O)NC(=O)CC.

What is the InChIKey of N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide?

The InChIKey is NPMWBNKVKIXXTF-BWKHXCPRSA-N. The full InChI is InChI=1S/C39H71NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23(44)22(40-27(45)4-2)21-53-37-33(51)30(48)35(25(19-42)55-37)58-39-34(52)31(49)36(26(20-43)56-39)57-38-32(50)29(47)28(46)24(18-41)54-38/h16-17,22-26,28-39,41-44,46-52H,3-15,18-21H2,1-2H3,(H,40,45)/b17-16+/t22-,23+,24?,25?,26?,28-,29-,30+,31?,32?,33?,34?,35+,36-,37+,38+,39-/m0/s1.

What are the key properties of N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide?

N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide has a molecular weight of 841.99 g/mol, XLogP of -2.04, 26 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]propanamide is sourced from PubChem (CID 166012202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).