N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide

C61H111N3O6 — CID 88946627

About N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide

N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide (PubChem CID 88946627) has the molecular formula C61H111N3O6 and a molecular weight of 982.57 g/mol. Its IUPAC name is N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide.

Molecular Properties

• Compound Name: N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide
• PubChem CID: 88946627
• Molecular Formula: C61H111N3O6
• Molecular Weight: 982.57 g/mol
• Exact Mass: 981.85
• IUPAC Name: N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)NCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)O1
• InChI: InChI=1S/C61H111N3O6/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-41-48-61(47-40-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)69-55-58(70-61)46-51-63(3)50-43-37-38-44-59(67)62-49-42-36-39-45-60(68)64-53-57(66)52-56(64)54-65/h12-15,18-21,56-58,65-66H,4-11,16-17,22-55H2,1-3H3,(H,62,67)/b14-12-,15-13-,20-18-,21-19-/t56-,57+,58?,61?/m0/s1
• InChIKey: XEHLUUUTBTUZQF-BHLXMOHMSA-N
• XLogP: 14.80
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.57
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide?

The IUPAC name of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide (CID 88946627) is N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide.

What is the SMILES notation for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide?

The canonical SMILES for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide is CCCCC/C=C\C/C=C\CCCCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)CCCCCC(=O)NCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)O1.

What is the InChIKey of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide?

The InChIKey is XEHLUUUTBTUZQF-BHLXMOHMSA-N. The full InChI is InChI=1S/C61H111N3O6/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-41-48-61(47-40-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)69-55-58(70-61)46-51-63(3)50-43-37-38-44-59(67)62-49-42-36-39-45-60(68)64-53-57(66)52-56(64)54-65/h12-15,18-21,56-58,65-66H,4-11,16-17,22-55H2,1-3H3,(H,62,67)/b14-12-,15-13-,20-18-,21-19-/t56-,57+,58?,61?/m0/s1.

What are the key properties of N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide?

N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide has a molecular weight of 982.57 g/mol, XLogP of 14.80, 48 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[2-[2-[(11Z,14Z)-icosa-11,14-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl-methylamino]hexanamide is sourced from PubChem (CID 88946627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).