1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate

C89H170N2O12 — CID 167034731

IUPAC1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCCCC(C)CC(C)CCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C
InChIInChI=1S/C89H170N2O12/c1-14-17-32-50-79(51-33-18-15-2)64-71-99-85(93)59-39-27-21-20-24-35-54-82(89(97)102-70-47-67-91(12)13)57-38-30-31-42-58-84(92)98-68-44-43-48-77(8)73-78(9)49-45-53-80(52-34-19-16-3)65-72-100-86(94)60-40-28-22-25-36-55-81(88(96)101-69-46-66-90(10)11)56-37-26-23-29-41-61-87(95)103-74-83(76(6)7)63-62-75(4)5/h75-83H,14-74H2,1-13H3
InChIKeyHUUNEUZWXKXWRH-UHFFFAOYSA-N
MW1460.34 g/mol
LogP23.77
Rot. Bonds77

About 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate

1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate (PubChem CID 167034731) has the molecular formula C89H170N2O12 and a molecular weight of 1460.34 g/mol. Its IUPAC name is 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate.

Molecular Properties

Compound Name1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
PubChem CID167034731
Molecular FormulaC89H170N2O12
Molecular Weight1460.34 g/mol
Exact Mass1459.28
IUPAC Name1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCCCC(C)CC(C)CCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C
InChIInChI=1S/C89H170N2O12/c1-14-17-32-50-79(51-33-18-15-2)64-71-99-85(93)59-39-27-21-20-24-35-54-82(89(97)102-70-47-67-91(12)13)57-38-30-31-42-58-84(92)98-68-44-43-48-77(8)73-78(9)49-45-53-80(52-34-19-16-3)65-72-100-86(94)60-40-28-22-25-36-55-81(88(96)101-69-46-66-90(10)11)56-37-26-23-29-41-61-87(95)103-74-83(76(6)7)63-62-75(4)5/h75-83H,14-74H2,1-13H3
InChIKeyHUUNEUZWXKXWRH-UHFFFAOYSA-N
XLogP23.77
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds77
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.34
LogP ≤ 523.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate with MolForge

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Related Compounds

10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate
CID 139372234
8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
CID 129287902
bis(7-methyl-4-propan-2-yloctyl) 9-[6-(dimethylamino)hexyl]heptadecanedioate
CID 167580076
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate?
The IUPAC name of 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate (CID 167034731) is 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate.
What is the SMILES notation for 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate?
The canonical SMILES for 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCC(=O)OCCCCC(C)CC(C)CCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN(C)C)C(=O)OCCCN(C)C.
What is the InChIKey of 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate?
The InChIKey is HUUNEUZWXKXWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H170N2O12/c1-14-17-32-50-79(51-33-18-15-2)64-71-99-85(93)59-39-27-21-20-24-35-54-82(89(97)102-70-47-67-91(12)13)57-38-30-31-42-58-84(92)98-68-44-43-48-77(8)73-78(9)49-45-53-80(52-34-19-16-3)65-72-100-86(94)60-40-28-22-25-36-55-81(88(96)101-69-46-66-90(10)11)56-37-26-23-29-41-61-87(95)103-74-83(76(6)7)63-62-75(4)5/h75-83H,14-74H2,1-13H3.
What are the key properties of 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate?
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate has a molecular weight of 1460.34 g/mol, XLogP of 23.77, 77 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate is sourced from PubChem (CID 167034731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).