heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C78H155N5O8S2 — CID 177335784

IUPACheptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C78H155N5O8S2/c1-8-13-18-23-28-29-30-38-49-66-90-76(87)56-45-39-47-63-82(62-46-37-31-36-44-57-77(88)91-73(54-42-34-26-21-16-11-4)55-43-35-27-22-17-12-5)64-48-50-67-92-93-68-59-74(78(89)79-60-51-61-81(6)7)80-75(86)58-65-83(69-71(84)52-40-32-24-19-14-9-2)70-72(85)53-41-33-25-20-15-10-3/h71-74,84-85H,8-70H2,1-7H3,(H,79,89)(H,80,86)
InChIKeyHVZXAGSMJPRIOW-UHFFFAOYSA-N
MW1355.26 g/mol
LogP19.70
Rot. Bonds75

About heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177335784) has the molecular formula C78H155N5O8S2 and a molecular weight of 1355.26 g/mol. Its IUPAC name is heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID177335784
Molecular FormulaC78H155N5O8S2
Molecular Weight1355.26 g/mol
Exact Mass1354.13
IUPAC Nameheptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C78H155N5O8S2/c1-8-13-18-23-28-29-30-38-49-66-90-76(87)56-45-39-47-63-82(62-46-37-31-36-44-57-77(88)91-73(54-42-34-26-21-16-11-4)55-43-35-27-22-17-12-5)64-48-50-67-92-93-68-59-74(78(89)79-60-51-61-81(6)7)80-75(86)58-65-83(69-71(84)52-40-32-24-19-14-9-2)70-72(85)53-41-33-25-20-15-10-3/h71-74,84-85H,8-70H2,1-7H3,(H,79,89)(H,80,86)
InChIKeyHVZXAGSMJPRIOW-UHFFFAOYSA-N
XLogP19.70
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds75
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.26
LogP ≤ 519.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-[(Z)-octadec-9-enyl]amino]octanoate
CID 177335731
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
[(Z)-non-2-enyl] 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-(4-morpholin-4-ylbutylamino)-4-oxobutyl]disulfanyl]butyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 177335725
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
CID 176869639
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
[(Z)-non-2-enyl] 8-[4-[[3-[4-[bis(2-hydroxydodecyl)amino]butanoylamino]-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutyl]disulfanyl]butyl-[2-hydroxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]-7-hydroxyoctanoate
CID 177335735

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177335784) is heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCSSCCC(NC(=O)CCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)C(=O)NCCCN(C)C.
What is the InChIKey of heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is HVZXAGSMJPRIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H155N5O8S2/c1-8-13-18-23-28-29-30-38-49-66-90-76(87)56-45-39-47-63-82(62-46-37-31-36-44-57-77(88)91-73(54-42-34-26-21-16-11-4)55-43-35-27-22-17-12-5)64-48-50-67-92-93-68-59-74(78(89)79-60-51-61-81(6)7)80-75(86)58-65-83(69-71(84)52-40-32-24-19-14-9-2)70-72(85)53-41-33-25-20-15-10-3/h71-74,84-85H,8-70H2,1-7H3,(H,79,89)(H,80,86).
What are the key properties of heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 1355.26 g/mol, XLogP of 19.70, 75 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[4-[[3-[3-[bis(2-hydroxydecyl)amino]propanoylamino]-4-[3-(dimethylamino)propylamino]-4-oxobutyl]disulfanyl]butyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177335784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).