(13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide

C53H97NO8 — CID 138139930

About (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide

(13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide (PubChem CID 138139930) has the molecular formula C53H97NO8 and a molecular weight of 876.36 g/mol. Its IUPAC name is (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide
• PubChem CID: 138139930
• Molecular Formula: C53H97NO8
• Molecular Weight: 876.36 g/mol
• Exact Mass: 875.72
• IUPAC Name: (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C53H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h21-22,24-25,32,34,40,42,46-48,50-53,55-56,58-60H,3-20,23,26-31,33,35-39,41,43-45H2,1-2H3,(H,54,57)/b22-21-,25-24-,34-32+,42-40+
• InChIKey: CWYAYWCCCSCQNS-ZEJHXXMQSA-N
• XLogP: 11.79
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.36
LogP ≤ 5	11.79
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 (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide (CID 138139930) is (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide is CCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The InChIKey is CWYAYWCCCSCQNS-ZEJHXXMQSA-N. The full InChI is InChI=1S/C53H97NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(57)54-46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)47(56)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h21-22,24-25,32,34,40,42,46-48,50-53,55-56,58-60H,3-20,23,26-31,33,35-39,41,43-45H2,1-2H3,(H,54,57)/b22-21-,25-24-,34-32+,42-40+.

What are the key properties of (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

(13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide has a molecular weight of 876.36 g/mol, XLogP of 11.79, 43 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]octacosa-13,16-dienamide is sourced from PubChem (CID 138139930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).