[(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate

C79H151NO5 — CID 138293753

About [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate

[(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate (PubChem CID 138293753) has the molecular formula C79H151NO5 and a molecular weight of 1195.08 g/mol. Its IUPAC name is [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate
• PubChem CID: 138293753
• Molecular Formula: C79H151NO5
• Molecular Weight: 1195.08 g/mol
• Exact Mass: 1194.16
• IUPAC Name: [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H151NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-36-39-42-45-48-52-55-59-63-67-71-77(82)76(75-81)80-78(83)72-68-64-60-56-53-49-46-43-40-37-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-38-41-44-47-50-54-58-62-66-70-74-85-79(84)73-69-65-61-57-51-14-12-10-8-6-4-2/h10,12,23,25,29,31,76-77,81-82H,3-9,11,13-22,24,26-28,30,32-75H2,1-2H3,(H,80,83)/b12-10-,25-23-,31-29-
• InChIKey: WZUWGTAZHVQMJN-HBVWVJLXSA-N
• XLogP: 25.43
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 73
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.08
LogP ≤ 5	25.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate (CID 138293753) is [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate.

What is the SMILES notation for [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate?

The canonical SMILES for [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate?

The InChIKey is WZUWGTAZHVQMJN-HBVWVJLXSA-N. The full InChI is InChI=1S/C79H151NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-36-39-42-45-48-52-55-59-63-67-71-77(82)76(75-81)80-78(83)72-68-64-60-56-53-49-46-43-40-37-34-32-30-28-26-24-22-21-23-25-27-29-31-33-35-38-41-44-47-50-54-58-62-66-70-74-85-79(84)73-69-65-61-57-51-14-12-10-8-6-4-2/h10,12,23,25,29,31,76-77,81-82H,3-9,11,13-22,24,26-28,30,32-75H2,1-2H3,(H,80,83)/b12-10-,25-23-,31-29-.

What are the key properties of [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate?

[(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate has a molecular weight of 1195.08 g/mol, XLogP of 25.43, 73 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z,17Z)-38-(1,3-dihydroxyheptacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138293753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).