(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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide

C51H93NO13 — CID 165246630

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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide (PubChem CID 165246630) has the molecular formula C51H93NO13 and a molecular weight of 928.30 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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide
• PubChem CID: 165246630
• Molecular Formula: C51H93NO13
• Molecular Weight: 928.30 g/mol
• Exact Mass: 927.66
• 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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide
• SMILES: CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H93NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-40(55)39(52-43(56)35-33-31-29-27-24-14-12-10-8-6-4-2)38-62-50-48(61)46(59)49(42(37-54)64-50)65-51-47(60)45(58)44(57)41(36-53)63-51/h10,12,25-26,32,34,39-42,44-51,53-55,57-61H,3-9,11,13-24,27-31,33,35-38H2,1-2H3,(H,52,56)/b12-10-,26-25+,34-32+
• InChIKey: LCEQTVLHQSNXPX-DRHBDYMASA-N
• XLogP: 6.71
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.30
LogP ≤ 5	6.71
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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide (CID 165246630) 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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide is CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide?

The InChIKey is LCEQTVLHQSNXPX-DRHBDYMASA-N. The full InChI is InChI=1S/C51H93NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-40(55)39(52-43(56)35-33-31-29-27-24-14-12-10-8-6-4-2)38-62-50-48(61)46(59)49(42(37-54)64-50)65-51-47(60)45(58)44(57)41(36-53)63-51/h10,12,25-26,32,34,39-42,44-51,53-55,57-61H,3-9,11,13-24,27-31,33,35-38H2,1-2H3,(H,52,56)/b12-10-,26-25+,34-32+.

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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide has a molecular weight of 928.30 g/mol, XLogP of 6.71, 39 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-hydroxypentacosa-4,8-dien-2-yl]tetradec-9-enamide is sourced from PubChem (CID 165246630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).