(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide

C52H97NO10 — CID 138158850

About (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide (PubChem CID 138158850) has the molecular formula C52H97NO10 and a molecular weight of 896.34 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide
• PubChem CID: 138158850
• Molecular Formula: C52H97NO10
• Molecular Weight: 896.34 g/mol
• Exact Mass: 895.71
• IUPAC Name: (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide
• SMILES: CCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(55)47(57)43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)53-51(61)45(56)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h24-26,28,31,33,43-50,52,54-60H,3-23,27,29-30,32,34-42H2,1-2H3,(H,53,61)/b26-24+,28-25-,33-31+
• InChIKey: GDLXHFCXNQCKOF-UPUVXOEGSA-N
• XLogP: 9.56
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.34
LogP ≤ 5	9.56
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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide (CID 138158850) is (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide?

The InChIKey is GDLXHFCXNQCKOF-UPUVXOEGSA-N. The full InChI is InChI=1S/C52H97NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(55)47(57)43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)53-51(61)45(56)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h24-26,28,31,33,43-50,52,54-60H,3-23,27,29-30,32,34-42H2,1-2H3,(H,53,61)/b26-24+,28-25-,33-31+.

What are the key properties of (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide?

(Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide has a molecular weight of 896.34 g/mol, XLogP of 9.56, 43 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadec-9-enamide is sourced from PubChem (CID 138158850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).