[2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate

C52H101NO20 — CID 130413914

About [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate

[2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate (PubChem CID 130413914) has the molecular formula C52H101NO20 and a molecular weight of 1060.37 g/mol. Its IUPAC name is [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate
• PubChem CID: 130413914
• Molecular Formula: C52H101NO20
• Molecular Weight: 1060.37 g/mol
• Exact Mass: 1059.69
• IUPAC Name: [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OCC(O)COCC(COCC(COCC(O)COCCCN)OC(COCC(O)CC)COCC1COCC(CO)O1)OCC(O)CO
• InChI: InChI=1S/C52H101NO20/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-52(61)71-41-46(24-55)69-31-45(60)29-64-33-48(70-30-43(58)23-54)34-67-39-51(36-65-28-44(59)27-62-22-19-21-53)73-50(35-63-26-42(57)4-2)40-68-38-49-37-66-32-47(25-56)72-49/h11-12,42-51,54-60H,3-10,13-41,53H2,1-2H3
• InChIKey: JJFYVJZNJCYHDU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 295.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.37
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate?

The IUPAC name of [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate (CID 130413914) is [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate.

What is the SMILES notation for [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate?

The canonical SMILES for [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OCC(O)COCC(COCC(COCC(O)COCCCN)OC(COCC(O)CC)COCC1COCC(CO)O1)OCC(O)CO.

What is the InChIKey of [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate?

The InChIKey is JJFYVJZNJCYHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO20/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-52(61)71-41-46(24-55)69-31-45(60)29-64-33-48(70-30-43(58)23-54)34-67-39-51(36-65-28-44(59)27-62-22-19-21-53)73-50(35-63-26-42(57)4-2)40-68-38-49-37-66-32-47(25-56)72-49/h11-12,42-51,54-60H,3-10,13-41,53H2,1-2H3.

What are the key properties of [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate?

[2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate has a molecular weight of 1060.37 g/mol, XLogP of 2.15, 54 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[3-[3-(3-aminopropoxy)-2-hydroxypropoxy]-2-[1-(2-hydroxybutoxy)-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]-3-hydroxypropyl] octadec-9-enoate is sourced from PubChem (CID 130413914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).