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

C66H125NO5 — CID 138140286

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

[(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate (PubChem CID 138140286) has the molecular formula C66H125NO5 and a molecular weight of 1012.73 g/mol. Its IUPAC name is [(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate
• PubChem CID: 138140286
• Molecular Formula: C66H125NO5
• Molecular Weight: 1012.73 g/mol
• Exact Mass: 1011.96
• IUPAC Name: [(14Z,17Z)-38-(1,3-dihydroxytetradecan-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)CCCCCCCCCCC
• InChI: InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-39-44-48-52-56-60-66(71)72-61-57-53-49-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-31-33-35-37-40-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-12-10-8-6-4-2/h9,11,16,18,22,24,63-64,68-69H,3-8,10,12-15,17,19-21,23,25-62H2,1-2H3,(H,67,70)/b11-9-,18-16-,24-22-
• InChIKey: CYANRQVADTYAQH-APHQWJRASA-N
• XLogP: 20.36
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.73
LogP ≤ 5	20.36
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-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate (CID 138140286) is [(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate.

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

The canonical SMILES for [(14Z,17Z)-38-(1,3-dihydroxytetradecan-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)CCCCCCCCCCC.

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

The InChIKey is CYANRQVADTYAQH-APHQWJRASA-N. The full InChI is InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-39-44-48-52-56-60-66(71)72-61-57-53-49-45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-31-33-35-37-40-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-12-10-8-6-4-2/h9,11,16,18,22,24,63-64,68-69H,3-8,10,12-15,17,19-21,23,25-62H2,1-2H3,(H,67,70)/b11-9-,18-16-,24-22-.

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

[(14Z,17Z)-38-(1,3-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate has a molecular weight of 1012.73 g/mol, XLogP of 20.36, 60 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-dihydroxytetradecan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 138140286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).