[(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C63H119NO5 — CID 138259546

About [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138259546) has the molecular formula C63H119NO5 and a molecular weight of 970.65 g/mol. Its IUPAC name is [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 138259546
• Molecular Formula: C63H119NO5
• Molecular Weight: 970.65 g/mol
• Exact Mass: 969.91
• IUPAC Name: [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-28-26-24-22-20-18-19-21-23-25-27-29-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-16-14-12-10-8-6-4-2/h9,11,15,17,19,21,60-61,65-66H,3-8,10,12-14,16,18,20,22-59H2,1-2H3,(H,64,67)/b11-9-,17-15-,21-19-
• InChIKey: SDXPNCOVTUQNMM-YQTSQDJVSA-N
• XLogP: 19.19
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.65
LogP ≤ 5	19.19
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 [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138259546) is [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is SDXPNCOVTUQNMM-YQTSQDJVSA-N. The full InChI is InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-28-26-24-22-20-18-19-21-23-25-27-29-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-16-14-12-10-8-6-4-2/h9,11,15,17,19,21,60-61,65-66H,3-8,10,12-14,16,18,20,22-59H2,1-2H3,(H,64,67)/b11-9-,17-15-,21-19-.

What are the key properties of [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 970.65 g/mol, XLogP of 19.19, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138259546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).