(10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide

C54H99NO8 — CID 138189604

About (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide

(10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide (PubChem CID 138189604) has the molecular formula C54H99NO8 and a molecular weight of 890.38 g/mol. Its IUPAC name is (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide.

Molecular Properties

• Compound Name: (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide
• PubChem CID: 138189604
• Molecular Formula: C54H99NO8
• Molecular Weight: 890.38 g/mol
• Exact Mass: 889.74
• IUPAC Name: (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h12,14,16,18,33,35,41,43,47-49,51-54,56-57,59-61H,3-11,13,15,17,19-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b14-12-,18-16-,35-33+,43-41+
• InChIKey: JUWKGIHFSTYMOG-BDXNKCHTSA-N
• XLogP: 12.18
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.38
LogP ≤ 5	12.18
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 (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide?

The IUPAC name of (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide (CID 138189604) is (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide.

What is the SMILES notation for (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide?

The canonical SMILES for (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide?

The InChIKey is JUWKGIHFSTYMOG-BDXNKCHTSA-N. The full InChI is InChI=1S/C54H99NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-48(57)47(46-62-54-53(61)52(60)51(59)49(45-56)63-54)55-50(58)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h12,14,16,18,33,35,41,43,47-49,51-54,56-57,59-61H,3-11,13,15,17,19-32,34,36-40,42,44-46H2,1-2H3,(H,55,58)/b14-12-,18-16-,35-33+,43-41+.

What are the key properties of (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide?

(10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide has a molecular weight of 890.38 g/mol, XLogP of 12.18, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,12Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriaconta-4,8-dien-2-yl]octadeca-10,12-dienamide is sourced from PubChem (CID 138189604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).