(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide

C59H113NO13 — CID 165305693

About (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide (PubChem CID 165305693) has the molecular formula C59H113NO13 and a molecular weight of 1044.55 g/mol. Its IUPAC name is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide
• PubChem CID: 165305693
• Molecular Formula: C59H113NO13
• Molecular Weight: 1044.55 g/mol
• Exact Mass: 1043.82
• IUPAC Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H113NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(63)47(60-51(64)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h18,20,47-50,52-59,61-63,65-69H,3-17,19,21-46H2,1-2H3,(H,60,64)/b20-18-
• InChIKey: UWARJFKDLGIXQD-ZZEZOPTASA-N
• XLogP: 10.28
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.55
LogP ≤ 5	10.28
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-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide?

The IUPAC name of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide (CID 165305693) is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide.

What is the SMILES notation for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide?

The canonical SMILES for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide?

The InChIKey is UWARJFKDLGIXQD-ZZEZOPTASA-N. The full InChI is InChI=1S/C59H113NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(63)47(60-51(64)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h18,20,47-50,52-59,61-63,65-69H,3-17,19,21-46H2,1-2H3,(H,60,64)/b20-18-.

What are the key properties of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide?

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide has a molecular weight of 1044.55 g/mol, XLogP of 10.28, 49 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypentacosan-2-yl]docos-13-enamide is sourced from PubChem (CID 165305693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).