(33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide

C71H137NO8 — CID 164504926

About (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide

(33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide (PubChem CID 164504926) has the molecular formula C71H137NO8 and a molecular weight of 1132.88 g/mol. Its IUPAC name is (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide.

Molecular Properties

• Compound Name: (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide
• PubChem CID: 164504926
• Molecular Formula: C71H137NO8
• Molecular Weight: 1132.88 g/mol
• Exact Mass: 1132.03
• IUPAC Name: (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H137NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-67(75)72-64(63-79-71-70(78)69(77)68(76)66(62-73)80-71)65(74)60-58-56-54-52-50-48-46-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,64-66,68-71,73-74,76-78H,3-14,16,18-20,23-63H2,1-2H3,(H,72,75)/b17-15-,22-21-
• InChIKey: ZOZGMLGQGGMNDE-RDTMPOLESA-N
• XLogP: 19.26
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.88
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide?

The IUPAC name of (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide (CID 164504926) is (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide.

What is the SMILES notation for (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide?

The canonical SMILES for (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide?

The InChIKey is ZOZGMLGQGGMNDE-RDTMPOLESA-N. The full InChI is InChI=1S/C71H137NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-67(75)72-64(63-79-71-70(78)69(77)68(76)66(62-73)80-71)65(74)60-58-56-54-52-50-48-46-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,64-66,68-71,73-74,76-78H,3-14,16,18-20,23-63H2,1-2H3,(H,72,75)/b17-15-,22-21-.

What are the key properties of (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide?

(33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide has a molecular weight of 1132.88 g/mol, XLogP of 19.26, 63 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (33Z,36Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]tetratetraconta-33,36-dienamide is sourced from PubChem (CID 164504926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).