bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate

C47H82N2O7 — CID 155015557

About bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate

bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate (PubChem CID 155015557) has the molecular formula C47H82N2O7 and a molecular weight of 787.18 g/mol. Its IUPAC name is bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate.

Molecular Properties

• Compound Name: bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
• PubChem CID: 155015557
• Molecular Formula: C47H82N2O7
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.61
• IUPAC Name: bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN1CC(O)C(O)C1
• InChI: InChI=1S/C47H82N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-46(53)37-42(48-45(52)41-49-39-43(50)44(51)40-49)38-47(54)56-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44,50-51H,3-10,15-16,21-41H2,1-2H3,(H,48,52)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: GYDJFZKGYABAIQ-MAZCIEHSSA-N
• XLogP: 10.00
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate?

The IUPAC name of bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate (CID 155015557) is bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate.

What is the SMILES notation for bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate?

The canonical SMILES for bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CC(CC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN1CC(O)C(O)C1.

What is the InChIKey of bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate?

The InChIKey is GYDJFZKGYABAIQ-MAZCIEHSSA-N. The full InChI is InChI=1S/C47H82N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55-46(53)37-42(48-45(52)41-49-39-43(50)44(51)40-49)38-47(54)56-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,42-44,50-51H,3-10,15-16,21-41H2,1-2H3,(H,48,52)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate?

bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate has a molecular weight of 787.18 g/mol, XLogP of 10.00, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(9Z,12Z)-octadeca-9,12-dienyl] 3-[[2-(3,4-dihydroxypyrrolidin-1-yl)acetyl]amino]pentanedioate is sourced from PubChem (CID 155015557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).