heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one

C57H112N2O6 — CID 177194016

IUPACheptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)C(C)CO)OCCC(CCCC)CCCC.CCCC(C)=O
InChIInChI=1S/C52H102N2O5.C5H10O/c1-7-11-15-17-22-28-37-50(38-29-23-18-16-12-8-2)59-51(56)39-30-24-20-26-32-43-54(44-33-41-53-52(57)47(5)46-55)42-31-25-19-21-27-34-48(6)58-45-40-49(35-13-9-3)36-14-10-4;1-3-4-5(2)6/h47,49-50,55H,6-46H2,1-5H3,(H,53,57);3-4H2,1-2H3
InChIKeyNTXZSTDGSRYXDG-UHFFFAOYSA-N
MW921.53 g/mol
LogP15.81
Rot. Bonds49

About heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one

heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one (PubChem CID 177194016) has the molecular formula C57H112N2O6 and a molecular weight of 921.53 g/mol. Its IUPAC name is heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one
PubChem CID177194016
Molecular FormulaC57H112N2O6
Molecular Weight921.53 g/mol
Exact Mass920.85
IUPAC Nameheptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)C(C)CO)OCCC(CCCC)CCCC.CCCC(C)=O
InChIInChI=1S/C52H102N2O5.C5H10O/c1-7-11-15-17-22-28-37-50(38-29-23-18-16-12-8-2)59-51(56)39-30-24-20-26-32-43-54(44-33-41-53-52(57)47(5)46-55)42-31-25-19-21-27-34-48(6)58-45-40-49(35-13-9-3)36-14-10-4;1-3-4-5(2)6/h47,49-50,55H,6-46H2,1-5H3,(H,53,57);3-4H2,1-2H3
InChIKeyNTXZSTDGSRYXDG-UHFFFAOYSA-N
XLogP15.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.53
LogP ≤ 515.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
3-butylheptyl 8-[[8-(3-butylheptoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate;3-butylheptyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-tridecan-7-yloxyoctyl)amino]octanoate;3-propylhexyl 8-[2-hydroxyethyl-(8-oxo-8-undecan-6-yloxyoctyl)amino]octanoate
CID 158834945
3-butylheptyl 8-[3-(3-cyclopropylprop-2-ynoylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180850
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate
CID 164551920
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
CID 146180730
3-butylheptyl 8-[8-heptadecan-9-yloxynon-8-enyl-[3-[(3-methyloxolane-3-carbonyl)amino]propyl]amino]octanoate
CID 170754917
heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
CID 142378824
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one?
The IUPAC name of heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one (CID 177194016) is heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one.
What is the SMILES notation for heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one?
The canonical SMILES for heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one is C=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)C(C)CO)OCCC(CCCC)CCCC.CCCC(C)=O.
What is the InChIKey of heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one?
The InChIKey is NTXZSTDGSRYXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O5.C5H10O/c1-7-11-15-17-22-28-37-50(38-29-23-18-16-12-8-2)59-51(56)39-30-24-20-26-32-43-54(44-33-41-53-52(57)47(5)46-55)42-31-25-19-21-27-34-48(6)58-45-40-49(35-13-9-3)36-14-10-4;1-3-4-5(2)6/h47,49-50,55H,6-46H2,1-5H3,(H,53,57);3-4H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one?
heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one has a molecular weight of 921.53 g/mol, XLogP of 15.81, 49 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[8-(3-butylheptoxy)non-8-enyl-[3-[(3-hydroxy-2-methylpropanoyl)amino]propyl]amino]octanoate;pentan-2-one is sourced from PubChem (CID 177194016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).