(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide

C47H85NO8 — CID 138227007

About (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide

(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide (PubChem CID 138227007) has the molecular formula C47H85NO8 and a molecular weight of 792.20 g/mol. Its IUPAC name is (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide
• PubChem CID: 138227007
• Molecular Formula: C47H85NO8
• Molecular Weight: 792.20 g/mol
• Exact Mass: 791.63
• IUPAC Name: (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C47H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,15,17,26,28,34,36,40-42,44-47,49-50,52-54H,3-10,12,14,16,18-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b13-11-,17-15-,28-26+,36-34+
• InChIKey: OHJCREIHWWFVIW-OOTBYTROSA-N
• XLogP: 9.45
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.20
LogP ≤ 5	9.45
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide (CID 138227007) is (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide.

What is the SMILES notation for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide?

The canonical SMILES for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide?

The InChIKey is OHJCREIHWWFVIW-OOTBYTROSA-N. The full InChI is InChI=1S/C47H85NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,15,17,26,28,34,36,40-42,44-47,49-50,52-54H,3-10,12,14,16,18-25,27,29-33,35,37-39H2,1-2H3,(H,48,51)/b13-11-,17-15-,28-26+,36-34+.

What are the key properties of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide?

(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide has a molecular weight of 792.20 g/mol, XLogP of 9.45, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8-dien-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138227007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).