(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide

C53H101NO10 — CID 138230943

About (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide (PubChem CID 138230943) has the molecular formula C53H101NO10 and a molecular weight of 912.39 g/mol. Its IUPAC name is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide
• PubChem CID: 138230943
• Molecular Formula: C53H101NO10
• Molecular Weight: 912.39 g/mol
• Exact Mass: 911.74
• IUPAC Name: (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide
• SMILES: CCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H101NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-46(57)52(62)54-44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)48(58)45(56)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h23,25,32,34,44-51,53,55-61H,3-22,24,26-31,33,35-43H2,1-2H3,(H,54,62)/b25-23-,34-32+
• InChIKey: OTPOKYNXKWVCLF-SORXETGCSA-N
• XLogP: 10.18
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.39
LogP ≤ 5	10.18
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]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The IUPAC name of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide (CID 138230943) is (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide is CCCCCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

The InChIKey is OTPOKYNXKWVCLF-SORXETGCSA-N. The full InChI is InChI=1S/C53H101NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-46(57)52(62)54-44(43-63-53-51(61)50(60)49(59)47(42-55)64-53)48(58)45(56)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h23,25,32,34,44-51,53,55-61H,3-22,24,26-31,33,35-43H2,1-2H3,(H,54,62)/b25-23-,34-32+.

What are the key properties of (Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide?

(Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide has a molecular weight of 912.39 g/mol, XLogP of 10.18, 45 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]oxytricos-8-en-2-yl]-2-hydroxytetracos-11-enamide is sourced from PubChem (CID 138230943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).