(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

C76H135NO3 — CID 164509242

About (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (PubChem CID 164509242) has the molecular formula C76H135NO3 and a molecular weight of 1110.92 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• PubChem CID: 164509242
• Molecular Formula: C76H135NO3
• Molecular Weight: 1110.92 g/mol
• Exact Mass: 1110.04
• IUPAC Name: (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H135NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-76(80)77-74(73-78)75(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,34-35,37-38,40-41,69,71,74-75,78-79H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-33,36,39,42-68,70,72-73H2,1-2H3,(H,77,80)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-34-,38-37-,41-40-,71-69+
• InChIKey: ZXKBXNRJJNHVDV-PJBCPLQHSA-N
• XLogP: 24.16
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 64
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.92
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The IUPAC name of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide (CID 164509242) is (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide.

What is the SMILES notation for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The canonical SMILES for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

The InChIKey is ZXKBXNRJJNHVDV-PJBCPLQHSA-N. The full InChI is InChI=1S/C76H135NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-76(80)77-74(73-78)75(79)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,34-35,37-38,40-41,69,71,74-75,78-79H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-33,36,39,42-68,70,72-73H2,1-2H3,(H,77,80)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-34-,38-37-,41-40-,71-69+.

What are the key properties of (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide?

(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide has a molecular weight of 1110.92 g/mol, XLogP of 24.16, 64 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(E)-1,3-dihydroxytetratriacont-4-en-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide is sourced from PubChem (CID 164509242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).