(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide

C56H103NO13 — CID 165307182

About (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide (PubChem CID 165307182) has the molecular formula C56H103NO13 and a molecular weight of 998.43 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide
• PubChem CID: 165307182
• Molecular Formula: C56H103NO13
• Molecular Weight: 998.43 g/mol
• Exact Mass: 997.74
• IUPAC Name: (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C56H103NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h12,17-18,31,37,39,44-47,49-56,58-60,62-66H,3-11,13-16,19-30,32-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,31-12+,39-37+
• InChIKey: VBVJEUHRTWPVQJ-MWAGMRFESA-N
• XLogP: 8.66
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.43
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide (CID 165307182) is (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide is CCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide?

The InChIKey is VBVJEUHRTWPVQJ-MWAGMRFESA-N. The full InChI is InChI=1S/C56H103NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h12,17-18,31,37,39,44-47,49-56,58-60,62-66H,3-11,13-16,19-30,32-36,38,40-43H2,1-2H3,(H,57,61)/b18-17-,31-12+,39-37+.

What are the key properties of (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide?

(Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide has a molecular weight of 998.43 g/mol, XLogP of 8.66, 44 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradeca-4,8-dien-2-yl]triacont-19-enamide is sourced from PubChem (CID 165307182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).