[(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate

C90H173NO5 — CID 138275810

About [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate

[(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate (PubChem CID 138275810) has the molecular formula C90H173NO5 and a molecular weight of 1349.38 g/mol. Its IUPAC name is [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate
• PubChem CID: 138275810
• Molecular Formula: C90H173NO5
• Molecular Weight: 1349.38 g/mol
• Exact Mass: 1348.33
• IUPAC Name: [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C90H173NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-42-45-48-51-54-58-62-66-70-74-78-82-88(93)87(86-92)91-89(94)83-79-75-71-67-63-59-55-52-49-46-43-40-38-36-34-32-30-28-26-25-27-29-31-33-35-37-39-41-44-47-50-53-57-61-65-69-73-77-81-85-96-90(95)84-80-76-72-68-64-60-56-20-18-16-14-12-10-8-6-4-2/h20,25-26,29,31,56,87-88,92-93H,3-19,21-24,27-28,30,32-55,57-86H2,1-2H3,(H,91,94)/b26-25-,31-29-,56-20-
• InChIKey: UVXMQUSGROIHCI-JHFYIZOVSA-N
• XLogP: 29.72
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 84
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.38
LogP ≤ 5	29.72
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 [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate (CID 138275810) is [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

The InChIKey is UVXMQUSGROIHCI-JHFYIZOVSA-N. The full InChI is InChI=1S/C90H173NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-42-45-48-51-54-58-62-66-70-74-78-82-88(93)87(86-92)91-89(94)83-79-75-71-67-63-59-55-52-49-46-43-40-38-36-34-32-30-28-26-25-27-29-31-33-35-37-39-41-44-47-50-53-57-61-65-69-73-77-81-85-96-90(95)84-80-76-72-68-64-60-56-20-18-16-14-12-10-8-6-4-2/h20,25-26,29,31,56,87-88,92-93H,3-19,21-24,27-28,30,32-55,57-86H2,1-2H3,(H,91,94)/b26-25-,31-29-,56-20-.

What are the key properties of [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate?

[(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate has a molecular weight of 1349.38 g/mol, XLogP of 29.72, 84 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(18Z,21Z)-42-(1,3-dihydroxynonacosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138275810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).