[28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate

C65H125NO5 — CID 138143611

About [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate

[28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138143611) has the molecular formula C65H125NO5 and a molecular weight of 1000.72 g/mol. Its IUPAC name is [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138143611
• Molecular Formula: C65H125NO5
• Molecular Weight: 1000.72 g/mol
• Exact Mass: 999.96
• IUPAC Name: [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H125NO5/c1-3-5-7-9-11-13-15-17-18-31-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-20-22-24-26-28-30-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h13,15,18,31,62-63,67-68H,3-12,14,16-17,19-30,32-61H2,1-2H3,(H,66,69)/b15-13-,31-18-
• InChIKey: DIAPKVHDHCZRGD-FBRFOGRJSA-N
• XLogP: 20.20
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.72
LogP ≤ 5	20.20
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 [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138143611) is [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.

What is the InChIKey of [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is DIAPKVHDHCZRGD-FBRFOGRJSA-N. The full InChI is InChI=1S/C65H125NO5/c1-3-5-7-9-11-13-15-17-18-31-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-20-22-24-26-28-30-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h13,15,18,31,62-63,67-68H,3-12,14,16-17,19-30,32-61H2,1-2H3,(H,66,69)/b15-13-,31-18-.

What are the key properties of [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 1000.72 g/mol, XLogP of 20.20, 60 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138143611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).