N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide

C35H65NO8 — CID 134733829

About N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide

N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide (PubChem CID 134733829) has the molecular formula C35H65NO8 and a molecular weight of 627.90 g/mol. Its IUPAC name is N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide
• PubChem CID: 134733829
• Molecular Formula: C35H65NO8
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.47
• IUPAC Name: N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCC
• InChI: InChI=1S/C35H65NO8/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-29(38)28(36-31(39)25-23-21-18-10-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h16-17,22,24,28-30,32-35,37-38,40-42H,3-15,18-21,23,25-27H2,1-2H3,(H,36,39)/b17-16+,24-22+/t28-,29+,30+,32+,33?,34?,35+/m0/s1
• InChIKey: GVJDXBGGEMVENB-SHYRMJETSA-N
• XLogP: 5.21
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide?

The IUPAC name of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide (CID 134733829) is N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide.

What is the SMILES notation for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide?

The canonical SMILES for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide is CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCC.

What is the InChIKey of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide?

The InChIKey is GVJDXBGGEMVENB-SHYRMJETSA-N. The full InChI is InChI=1S/C35H65NO8/c1-3-5-7-9-11-12-13-14-15-16-17-19-20-22-24-29(38)28(36-31(39)25-23-21-18-10-8-6-4-2)27-43-35-34(42)33(41)32(40)30(26-37)44-35/h16-17,22,24,28-30,32-35,37-38,40-42H,3-15,18-21,23,25-27H2,1-2H3,(H,36,39)/b17-16+,24-22+/t28-,29+,30+,32+,33?,34?,35+/m0/s1.

What are the key properties of N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide?

N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide has a molecular weight of 627.90 g/mol, XLogP of 5.21, 27 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]decanamide is sourced from PubChem (CID 134733829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).