(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide

C39H73NO10 — CID 138270713

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide (PubChem CID 138270713) has the molecular formula C39H73NO10 and a molecular weight of 716.01 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide
• PubChem CID: 138270713
• Molecular Formula: C39H73NO10
• Molecular Weight: 716.01 g/mol
• Exact Mass: 715.52
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide
• SMILES: CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C39H73NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-31(42)34(44)30(29-49-39-37(47)36(46)35(45)33(28-41)50-39)40-38(48)32(43)27-25-23-20-12-10-8-6-4-2/h19-21,23,30-37,39,41-47H,3-18,22,24-29H2,1-2H3,(H,40,48)/b21-19+,23-20-
• InChIKey: UGCDHNCGKPAKBU-MVSHJXIBSA-N
• XLogP: 4.71
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.01
LogP ≤ 5	4.71
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide (CID 138270713) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide is CCCCCC/C=C\CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide?

The InChIKey is UGCDHNCGKPAKBU-MVSHJXIBSA-N. The full InChI is InChI=1S/C39H73NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-31(42)34(44)30(29-49-39-37(47)36(46)35(45)33(28-41)50-39)40-38(48)32(43)27-25-23-20-12-10-8-6-4-2/h19-21,23,30-37,39,41-47H,3-18,22,24-29H2,1-2H3,(H,40,48)/b21-19+,23-20-.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide has a molecular weight of 716.01 g/mol, XLogP of 4.71, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]-2-hydroxydodec-5-enamide is sourced from PubChem (CID 138270713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).