[27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate

C67H131NO5 — CID 138226819

About [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate

[27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate (PubChem CID 138226819) has the molecular formula C67H131NO5 and a molecular weight of 1030.79 g/mol. Its IUPAC name is [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate.

Molecular Properties

• Compound Name: [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate
• PubChem CID: 138226819
• Molecular Formula: C67H131NO5
• Molecular Weight: 1030.79 g/mol
• Exact Mass: 1030.00
• IUPAC Name: [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate
• SMILES: CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H131NO5/c1-3-5-7-9-11-13-15-17-19-20-30-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-28-26-24-22-21-23-25-27-29-32-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-18-16-14-12-10-8-6-4-2/h55,59,64-65,69-70H,3-54,56-58,60-63H2,1-2H3,(H,68,71)/b59-55+
• InChIKey: OGTOGZJGGLDEEC-NNCKRCAASA-N
• XLogP: 21.20
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 63
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.79
LogP ≤ 5	21.20
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 [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate?

The IUPAC name of [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate (CID 138226819) is [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate.

What is the SMILES notation for [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate?

The canonical SMILES for [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate is CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate?

The InChIKey is OGTOGZJGGLDEEC-NNCKRCAASA-N. The full InChI is InChI=1S/C67H131NO5/c1-3-5-7-9-11-13-15-17-19-20-30-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-28-26-24-22-21-23-25-27-29-32-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-18-16-14-12-10-8-6-4-2/h55,59,64-65,69-70H,3-54,56-58,60-63H2,1-2H3,(H,68,71)/b59-55+.

What are the key properties of [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate?

[27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate has a molecular weight of 1030.79 g/mol, XLogP of 21.20, 63 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate is sourced from PubChem (CID 138226819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).