(18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide

C63H113NO3 — CID 164506357

About (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide

(18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide (PubChem CID 164506357) has the molecular formula C63H113NO3 and a molecular weight of 932.60 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide.

Molecular Properties

• Compound Name: (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide
• PubChem CID: 164506357
• Molecular Formula: C63H113NO3
• Molecular Weight: 932.60 g/mol
• Exact Mass: 931.87
• IUPAC Name: (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide
• SMILES: CC/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/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-42-40-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,56,58,61-62,65-66H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33-55,57,59-60H2,1-2H3,(H,64,67)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,58-56+
• InChIKey: ZRUQIOLJCMBBFR-VAYQXORQSA-N
• XLogP: 19.53
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.60
LogP ≤ 5	19.53
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)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide?

The IUPAC name of (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide (CID 164506357) is (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide.

What is the SMILES notation for (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide?

The canonical SMILES for (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide is CC/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/CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide?

The InChIKey is ZRUQIOLJCMBBFR-VAYQXORQSA-N. The full InChI is InChI=1S/C63H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-42-40-38-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28-29,31-32,56,58,61-62,65-66H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,30,33-55,57,59-60H2,1-2H3,(H,64,67)/b7-5-,13-11-,19-17-,25-23-,29-28-,32-31-,58-56+.

What are the key properties of (18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide?

(18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide has a molecular weight of 932.60 g/mol, XLogP of 19.53, 53 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)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide is sourced from PubChem (CID 164506357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).