7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C227H450N8O26S3 — CID 158136027

IUPAC7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)CCCCCOC(C)=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCSSCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H98N4O6S.C46H91NO5.C45H89NO5.C44H85NO7.C43H87NO3S2/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;1-6-9-12-15-18-24-32-41-51-45(49)37-30-22-19-23-31-38-47(39-40-48)43(5)34-27-25-26-33-42(4)46(50)52-44(35-28-20-16-13-10-7-2)36-29-21-17-14-11-8-3;1-5-8-11-14-17-25-32-41-50-44(48)36-29-21-18-23-30-37-46(39-40-47)38-31-24-22-26-33-42(4)45(49)51-43(34-27-19-15-12-9-6-2)35-28-20-16-13-10-7-3;1-5-7-9-11-15-23-31-42(32-24-16-12-10-8-6-2)52-44(49)34-26-18-14-20-28-36-45(37-38-46)35-27-19-13-17-25-33-43(48)51-40(3)30-22-21-29-39-50-41(4)47;1-4-7-10-13-16-24-31-40-48-49-41-32-25-18-23-30-37-44(38-39-45)36-29-22-17-21-28-35-43(46)47-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h46H,7-45H2,1-6H3,(H,50,51);42-44,48H,6-41H2,1-5H3;42-43,47H,5-41H2,1-4H3;40,42,46H,5-39H2,1-4H3;42,45H,4-41H2,1-3H3
InChIKeyFTJAEHGDEVKWJX-UHFFFAOYSA-N
MW3804.33 g/mol
LogP64.30
Rot. Bonds208

About 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 158136027) has the molecular formula C227H450N8O26S3 and a molecular weight of 3804.33 g/mol. Its IUPAC name is 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Name7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID158136027
Molecular FormulaC227H450N8O26S3
Molecular Weight3804.33 g/mol
Exact Mass3801.33
IUPAC Name7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)CCCCCOC(C)=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCSSCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H98N4O6S.C46H91NO5.C45H89NO5.C44H85NO7.C43H87NO3S2/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;1-6-9-12-15-18-24-32-41-51-45(49)37-30-22-19-23-31-38-47(39-40-48)43(5)34-27-25-26-33-42(4)46(50)52-44(35-28-20-16-13-10-7-2)36-29-21-17-14-11-8-3;1-5-8-11-14-17-25-32-41-50-44(48)36-29-21-18-23-30-37-46(39-40-47)38-31-24-22-26-33-42(4)45(49)51-43(34-27-19-15-12-9-6-2)35-28-20-16-13-10-7-3;1-5-7-9-11-15-23-31-42(32-24-16-12-10-8-6-2)52-44(49)34-26-18-14-20-28-36-45(37-38-46)35-27-19-13-17-25-33-43(48)51-40(3)30-22-21-29-39-50-41(4)47;1-4-7-10-13-16-24-31-40-48-49-41-32-25-18-23-30-37-44(38-39-45)36-29-22-17-21-28-35-43(46)47-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h46H,7-45H2,1-6H3,(H,50,51);42-44,48H,6-41H2,1-5H3;42-43,47H,5-41H2,1-4H3;40,42,46H,5-39H2,1-4H3;42,45H,4-41H2,1-3H3
InChIKeyFTJAEHGDEVKWJX-UHFFFAOYSA-N
XLogP64.30
TPSA421.89 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds208
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003804.33
LogP ≤ 564.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]octanoate;7-[2-hydroxyethyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;7-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]-2-methyloctanoate
CID 160734945
nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475490
benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 175892778
hexadecan-8-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]nonanoate
CID 146387444
heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 139376743
ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 177064195
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 158136027) is 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(C)CCCCCOC(C)=O.CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.CCCCCCCCCOC(=O)CCCCCCCN(CCO)C(C)CCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(C)C(=O)OC(CCCCCCCC)CCCCCCCC.CCCCCCCCCSSCCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is FTJAEHGDEVKWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N4O6S.C46H91NO5.C45H89NO5.C44H85NO7.C43H87NO3S2/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;1-6-9-12-15-18-24-32-41-51-45(49)37-30-22-19-23-31-38-47(39-40-48)43(5)34-27-25-26-33-42(4)46(50)52-44(35-28-20-16-13-10-7-2)36-29-21-17-14-11-8-3;1-5-8-11-14-17-25-32-41-50-44(48)36-29-21-18-23-30-37-46(39-40-47)38-31-24-22-26-33-42(4)45(49)51-43(34-27-19-15-12-9-6-2)35-28-20-16-13-10-7-3;1-5-7-9-11-15-23-31-42(32-24-16-12-10-8-6-2)52-44(49)34-26-18-14-20-28-36-45(37-38-46)35-27-19-13-17-25-33-43(48)51-40(3)30-22-21-29-39-50-41(4)47;1-4-7-10-13-16-24-31-40-48-49-41-32-25-18-23-30-37-44(38-39-45)36-29-22-17-21-28-35-43(46)47-42(33-26-19-14-11-8-5-2)34-27-20-15-12-9-6-3/h46H,7-45H2,1-6H3,(H,50,51);42-44,48H,6-41H2,1-5H3;42-43,47H,5-41H2,1-4H3;40,42,46H,5-39H2,1-4H3;42,45H,4-41H2,1-3H3.
What are the key properties of 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 3804.33 g/mol, XLogP of 64.30, 208 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 158136027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).