(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide

C38H73NO10 — CID 164503945

About (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide (PubChem CID 164503945) has the molecular formula C38H73NO10 and a molecular weight of 704.00 g/mol. Its IUPAC name is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide
• PubChem CID: 164503945
• Molecular Formula: C38H73NO10
• Molecular Weight: 704.00 g/mol
• Exact Mass: 703.52
• IUPAC Name: (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide
• SMILES: CCCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCC
• InChI: InChI=1S/C38H73NO10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-31(42)37(47)39-29(33(43)30(41)25-23-21-8-6-4-2)28-48-38-36(46)35(45)34(44)32(27-40)49-38/h16-17,29-36,38,40-46H,3-15,18-28H2,1-2H3,(H,39,47)/b17-16-
• InChIKey: ZNCVPAKXCPCIOC-MSUUIHNZSA-N
• XLogP: 4.55
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide?

The IUPAC name of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide (CID 164503945) is (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide.

What is the SMILES notation for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide?

The canonical SMILES for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide is CCCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCC.

What is the InChIKey of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide?

The InChIKey is ZNCVPAKXCPCIOC-MSUUIHNZSA-N. The full InChI is InChI=1S/C38H73NO10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-31(42)37(47)39-29(33(43)30(41)25-23-21-8-6-4-2)28-48-38-36(46)35(45)34(44)32(27-40)49-38/h16-17,29-36,38,40-46H,3-15,18-28H2,1-2H3,(H,39,47)/b17-16-.

What are the key properties of (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide?

(Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide has a molecular weight of 704.00 g/mol, XLogP of 4.55, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]-2-hydroxyhenicos-9-enamide is sourced from PubChem (CID 164503945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).