heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate

C41H81NO6 — CID 176869639

IUPACheptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCO)CCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C41H81NO6/c1-5-7-9-11-15-21-28-39(29-22-16-12-10-8-6-2)48-41(46)30-23-18-20-27-38(44)36-42(32-25-34-43)33-31-40(45)47-35-24-17-13-14-19-26-37(3)4/h37-39,43-44H,5-36H2,1-4H3
InChIKeyNPALTSMGMYPBGH-UHFFFAOYSA-N
MW684.10 g/mol
LogP10.33
Rot. Bonds37

About heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate

heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate (PubChem CID 176869639) has the molecular formula C41H81NO6 and a molecular weight of 684.10 g/mol. Its IUPAC name is heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
PubChem CID176869639
Molecular FormulaC41H81NO6
Molecular Weight684.10 g/mol
Exact Mass683.61
IUPAC Nameheptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCO)CCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C41H81NO6/c1-5-7-9-11-15-21-28-39(29-22-16-12-10-8-6-2)48-41(46)30-23-18-20-27-38(44)36-42(32-25-34-43)33-31-40(45)47-35-24-17-13-14-19-26-37(3)4/h37-39,43-44H,5-36H2,1-4H3
InChIKeyNPALTSMGMYPBGH-UHFFFAOYSA-N
XLogP10.33
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.10
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
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
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[[8-(7-ethyl-2-methylundecan-4-yl)oxy-8-oxooctyl]-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171564472
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate (CID 176869639) is heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCO)CCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate?
The InChIKey is NPALTSMGMYPBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81NO6/c1-5-7-9-11-15-21-28-39(29-22-16-12-10-8-6-2)48-41(46)30-23-18-20-27-38(44)36-42(32-25-34-43)33-31-40(45)47-35-24-17-13-14-19-26-37(3)4/h37-39,43-44H,5-36H2,1-4H3.
What are the key properties of heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate?
heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate has a molecular weight of 684.10 g/mol, XLogP of 10.33, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-hydroxy-8-[3-hydroxypropyl-[3-(8-methylnonoxy)-3-oxopropyl]amino]octanoate is sourced from PubChem (CID 176869639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).