(27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide

C79H145NO3 — CID 164502333

About (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide

(27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide (PubChem CID 164502333) has the molecular formula C79H145NO3 and a molecular weight of 1157.03 g/mol. Its IUPAC name is (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide.

Molecular Properties

• Compound Name: (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide
• PubChem CID: 164502333
• Molecular Formula: C79H145NO3
• Molecular Weight: 1157.03 g/mol
• Exact Mass: 1156.12
• IUPAC Name: (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H145NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-79(83)80-77(76-81)78(82)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,64,66,72,74,77-78,81-82H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-63,65,67-71,73,75-76H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,31-29-,66-64+,74-72+
• InChIKey: ZJWZQWCKRDOLEL-LQUXCSGCSA-N
• XLogP: 25.77
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 69
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.03
LogP ≤ 5	25.77
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 (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide?

The IUPAC name of (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide (CID 164502333) is (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide.

What is the SMILES notation for (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide?

The canonical SMILES for (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide?

The InChIKey is ZJWZQWCKRDOLEL-LQUXCSGCSA-N. The full InChI is InChI=1S/C79H145NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-79(83)80-77(76-81)78(82)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,64,66,72,74,77-78,81-82H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-63,65,67-71,73,75-76H2,1-2H3,(H,80,83)/b7-5-,13-11-,19-17-,25-23-,31-29-,66-64+,74-72+.

What are the key properties of (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide?

(27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide has a molecular weight of 1157.03 g/mol, XLogP of 25.77, 69 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide is sourced from PubChem (CID 164502333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).