heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate

C267H527N6O30P — CID 158228772

IUPACheptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)C1CC1.CCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC(=O)O.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCOP(=O)(OCCCCCCC)OCCCCCCCCC.CCCCCCCCCOC(=O)CCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H101NO4.C45H87NO6.C45H87NO5.C44H90NO7P.C43H85NO4.C39H77NO4/c1-6-10-14-18-24-32-40-48(41-33-25-19-15-11-7-2)55-50(53)44-36-28-22-30-38-46-52(5)47-39-31-23-29-37-45-51(54)56-49(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4;1-4-7-10-13-16-25-32-41-51-44(49)35-28-21-17-23-30-38-46(40-37-43(47)48)39-31-24-18-22-29-36-45(50)52-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3;1-4-7-10-13-17-23-30-42(31-24-18-14-11-8-5-2)50-44(48)33-26-20-16-21-28-37-46(39-40-47)38-29-22-27-34-45(49)51-43(41-35-36-41)32-25-19-15-12-9-6-3;1-4-7-10-13-17-25-31-40-49-44(47)35-28-21-20-23-30-37-45(38-39-46)36-29-22-16-15-19-27-34-43-52-53(48,50-41-32-24-12-9-6-3)51-42-33-26-18-14-11-8-5-2;1-5-8-11-14-17-26-33-40-47-42(45)36-29-22-18-24-31-38-44(4)39-32-25-19-23-30-37-43(46)48-41(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;1-5-8-11-14-17-23-28-36-43-38(41)33-29-35-40(4)34-27-22-18-21-26-32-39(42)44-37(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h48-49H,6-47H2,1-5H3;42H,4-41H2,1-3H3,(H,47,48);41-43,47H,4-40H2,1-3H3;46H,4-43H2,1-3H3;41H,5-40H2,1-4H3;37H,5-36H2,1-4H3
InChIKeyGECWMDMMJMFAFC-UHFFFAOYSA-N
MW4333.14 g/mol
LogP80.82
Rot. Bonds247

About heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate

heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate (PubChem CID 158228772) has the molecular formula C267H527N6O30P and a molecular weight of 4333.14 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate
PubChem CID158228772
Molecular FormulaC267H527N6O30P
Molecular Weight4333.14 g/mol
Exact Mass4329.96
IUPAC Nameheptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)C1CC1.CCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC(=O)O.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCOP(=O)(OCCCCCCC)OCCCCCCCCC.CCCCCCCCCOC(=O)CCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H101NO4.C45H87NO6.C45H87NO5.C44H90NO7P.C43H85NO4.C39H77NO4/c1-6-10-14-18-24-32-40-48(41-33-25-19-15-11-7-2)55-50(53)44-36-28-22-30-38-46-52(5)47-39-31-23-29-37-45-51(54)56-49(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4;1-4-7-10-13-16-25-32-41-51-44(49)35-28-21-17-23-30-38-46(40-37-43(47)48)39-31-24-18-22-29-36-45(50)52-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3;1-4-7-10-13-17-23-30-42(31-24-18-14-11-8-5-2)50-44(48)33-26-20-16-21-28-37-46(39-40-47)38-29-22-27-34-45(49)51-43(41-35-36-41)32-25-19-15-12-9-6-3;1-4-7-10-13-17-25-31-40-49-44(47)35-28-21-20-23-30-37-45(38-39-46)36-29-22-16-15-19-27-34-43-52-53(48,50-41-32-24-12-9-6-3)51-42-33-26-18-14-11-8-5-2;1-5-8-11-14-17-26-33-40-47-42(45)36-29-22-18-24-31-38-44(4)39-32-25-19-23-30-37-43(46)48-41(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;1-5-8-11-14-17-23-28-36-43-38(41)33-29-35-40(4)34-27-22-18-21-26-32-39(42)44-37(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h48-49H,6-47H2,1-5H3;42H,4-41H2,1-3H3,(H,47,48);41-43,47H,4-40H2,1-3H3;46H,4-43H2,1-3H3;41H,5-40H2,1-4H3;37H,5-36H2,1-4H3
InChIKeyGECWMDMMJMFAFC-UHFFFAOYSA-N
XLogP80.82
TPSA431.26 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds247
Heavy Atoms304
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004333.14
LogP ≤ 580.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate (CID 158228772) is heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OC(CCCCCCCC)C1CC1.CCCCCCCCCOC(=O)CCCCCCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC(=O)O.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCCCCOP(=O)(OCCCCCCC)OCCCCCCCCC.CCCCCCCCCOC(=O)CCCN(C)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate?
The InChIKey is GECWMDMMJMFAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO4.C45H87NO6.C45H87NO5.C44H90NO7P.C43H85NO4.C39H77NO4/c1-6-10-14-18-24-32-40-48(41-33-25-19-15-11-7-2)55-50(53)44-36-28-22-30-38-46-52(5)47-39-31-23-29-37-45-51(54)56-49(42-34-26-20-16-12-8-3)43-35-27-21-17-13-9-4;1-4-7-10-13-16-25-32-41-51-44(49)35-28-21-17-23-30-38-46(40-37-43(47)48)39-31-24-18-22-29-36-45(50)52-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3;1-4-7-10-13-17-23-30-42(31-24-18-14-11-8-5-2)50-44(48)33-26-20-16-21-28-37-46(39-40-47)38-29-22-27-34-45(49)51-43(41-35-36-41)32-25-19-15-12-9-6-3;1-4-7-10-13-17-25-31-40-49-44(47)35-28-21-20-23-30-37-45(38-39-46)36-29-22-16-15-19-27-34-43-52-53(48,50-41-32-24-12-9-6-3)51-42-33-26-18-14-11-8-5-2;1-5-8-11-14-17-26-33-40-47-42(45)36-29-22-18-24-31-38-44(4)39-32-25-19-23-30-37-43(46)48-41(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3;1-5-8-11-14-17-23-28-36-43-38(41)33-29-35-40(4)34-27-22-18-21-26-32-39(42)44-37(30-24-19-15-12-9-6-2)31-25-20-16-13-10-7-3/h48-49H,6-47H2,1-5H3;42H,4-41H2,1-3H3,(H,47,48);41-43,47H,4-40H2,1-3H3;46H,4-43H2,1-3H3;41H,5-40H2,1-4H3;37H,5-36H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate?
heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate has a molecular weight of 4333.14 g/mol, XLogP of 80.82, 247 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[6-(1-cyclopropylnonoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;heptadecan-9-yl 8-[methyl-(4-nonoxy-4-oxobutyl)amino]octanoate;3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-methylamino]octanoate;nonyl 8-[9-[heptoxy(nonoxy)phosphoryl]oxynonyl-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 158228772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).