heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate

C41H81NO6S — CID 171808141

IUPACheptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(CN(CCCO)CCCCCC(=O)OCCCCCCC)SO
InChIInChI=1S/C41H81NO6S/c1-4-7-10-13-15-20-28-38(29-21-16-14-11-8-5-2)48-41(45)32-23-18-22-30-39(49-46)37-42(34-27-35-43)33-25-19-24-31-40(44)47-36-26-17-12-9-6-3/h38-39,43,46H,4-37H2,1-3H3
InChIKeyXLNKBISXLCPQMY-UHFFFAOYSA-N
MW716.17 g/mol
LogP11.68
Rot. Bonds39

About heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate

heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate (PubChem CID 171808141) has the molecular formula C41H81NO6S and a molecular weight of 716.17 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate
PubChem CID171808141
Molecular FormulaC41H81NO6S
Molecular Weight716.17 g/mol
Exact Mass715.58
IUPAC Nameheptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(CN(CCCO)CCCCCC(=O)OCCCCCCC)SO
InChIInChI=1S/C41H81NO6S/c1-4-7-10-13-15-20-28-38(29-21-16-14-11-8-5-2)48-41(45)32-23-18-22-30-39(49-46)37-42(34-27-35-43)33-25-19-24-31-40(44)47-36-26-17-12-9-6-3/h38-39,43,46H,4-37H2,1-3H3
InChIKeyXLNKBISXLCPQMY-UHFFFAOYSA-N
XLogP11.68
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.17
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate (CID 171808141) is heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(CN(CCCO)CCCCCC(=O)OCCCCCCC)SO.
What is the InChIKey of heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate?
The InChIKey is XLNKBISXLCPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO6S/c1-4-7-10-13-15-20-28-38(29-21-16-14-11-8-5-2)48-41(45)32-23-18-22-30-39(49-46)37-42(34-27-35-43)33-25-19-24-31-40(44)47-36-26-17-12-9-6-3/h38-39,43,46H,4-37H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate?
heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate has a molecular weight of 716.17 g/mol, XLogP of 11.68, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(6-heptoxy-6-oxohexyl)-(3-hydroxypropyl)amino]-7-hydroxysulfanyloctanoate is sourced from PubChem (CID 171808141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).