1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate

C109H211N3O9 — CID 130330138

About 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate

1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate (PubChem CID 130330138) has the molecular formula C109H211N3O9 and a molecular weight of 1707.90 g/mol. Its IUPAC name is 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate.

Molecular Properties

• Compound Name: 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
• PubChem CID: 130330138
• Molecular Formula: C109H211N3O9
• Molecular Weight: 1707.90 g/mol
• Exact Mass: 1706.61
• IUPAC Name: 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
• SMILES: CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCC(C)C(CCCC)C(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1)CCN1CCN(C)CC1
• InChI: InChI=1S/C109H211N3O9/c1-10-17-44-63-100(64-45-18-11-2)80-93-118-106(113)75-54-40-32-24-28-36-50-68-99(79-87-112-90-88-110(9)89-91-112)69-51-37-29-25-33-41-55-77-108(115)120-95-82-102(67-48-21-14-5)72-60-62-98(8)105(74-23-16-7)104(73-49-22-15-6)83-96-121-109(116)78-57-43-35-27-31-39-53-71-103(97-117-92-61-86-111-84-58-59-85-111)70-52-38-30-26-34-42-56-76-107(114)119-94-81-101(65-46-19-12-3)66-47-20-13-4/h98-105H,10-97H2,1-9H3
• InChIKey: UJJSKRNVOSMHRJ-UHFFFAOYSA-N
• XLogP: 31.69
• TPSA: 124.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 94
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1707.90
LogP ≤ 5	31.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate?

The IUPAC name of 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate (CID 130330138) is 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate.

What is the SMILES notation for 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate?

The canonical SMILES for 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCC(C)C(CCCC)C(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1)CCN1CCN(C)CC1.

What is the InChIKey of 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate?

The InChIKey is UJJSKRNVOSMHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H211N3O9/c1-10-17-44-63-100(64-45-18-11-2)80-93-118-106(113)75-54-40-32-24-28-36-50-68-99(79-87-112-90-88-110(9)89-91-112)69-51-37-29-25-33-41-55-77-108(115)120-95-82-102(67-48-21-14-5)72-60-62-98(8)105(74-23-16-7)104(73-49-22-15-6)83-96-121-109(116)78-57-43-35-27-31-39-53-71-103(97-117-92-61-86-111-84-58-59-85-111)70-52-38-30-26-34-42-56-76-107(114)119-94-81-101(65-46-19-12-3)66-47-20-13-4/h98-105H,10-97H2,1-9H3.

What are the key properties of 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate?

1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate has a molecular weight of 1707.90 g/mol, XLogP of 31.69, 94 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate is sourced from PubChem (CID 130330138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).