(Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide

C61H109NO18 — CID 165204701

About (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide

(Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide (PubChem CID 165204701) has the molecular formula C61H109NO18 and a molecular weight of 1144.53 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide
• PubChem CID: 165204701
• Molecular Formula: C61H109NO18
• Molecular Weight: 1144.53 g/mol
• Exact Mass: 1143.76
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide
• SMILES: CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H109NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(66)44(62-49(67)39-37-35-33-31-28-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h10,12,24-25,29-30,36,38,44-48,50-61,63-66,68-74H,3-9,11,13-23,26-28,31-35,37,39-43H2,1-2H3,(H,62,67)/b12-10-,25-24+,30-29+,38-36+
• InChIKey: DRNONPKRCVAWHA-WOFZVDMQSA-N
• XLogP: 5.87
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide (CID 165204701) is (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide is CCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide?

The InChIKey is DRNONPKRCVAWHA-WOFZVDMQSA-N. The full InChI is InChI=1S/C61H109NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-45(66)44(62-49(67)39-37-35-33-31-28-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h10,12,24-25,29-30,36,38,44-48,50-61,63-66,68-74H,3-9,11,13-23,26-28,31-35,37,39-43H2,1-2H3,(H,62,67)/b12-10-,25-24+,30-29+,38-36+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide?

(Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide has a molecular weight of 1144.53 g/mol, XLogP of 5.87, 45 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]tetradec-9-enamide is sourced from PubChem (CID 165204701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).