heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

C54H101N3O7 — CID 177305324

IUPACheptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1cn(C)cc1O
InChIInChI=1S/C54H101N3O7/c1-5-8-11-14-17-18-19-25-35-44-63-52(60)39-30-26-34-43-57(45-48(58)36-31-32-41-55-54(62)50-46-56(4)47-51(50)59)42-33-24-20-23-29-40-53(61)64-49(37-27-21-15-12-9-6-2)38-28-22-16-13-10-7-3/h46-49,58-59H,5-45H2,1-4H3,(H,55,62)
InChIKeyZOZLUKICGHTPFN-UHFFFAOYSA-N
MW904.42 g/mol
LogP13.68
Rot. Bonds47

About heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177305324) has the molecular formula C54H101N3O7 and a molecular weight of 904.42 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID177305324
Molecular FormulaC54H101N3O7
Molecular Weight904.42 g/mol
Exact Mass903.76
IUPAC Nameheptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1cn(C)cc1O
InChIInChI=1S/C54H101N3O7/c1-5-8-11-14-17-18-19-25-35-44-63-52(60)39-30-26-34-43-57(45-48(58)36-31-32-41-55-54(62)50-46-56(4)47-51(50)59)42-33-24-20-23-29-40-53(61)64-49(37-27-21-15-12-9-6-2)38-28-22-16-13-10-7-3/h46-49,58-59H,5-45H2,1-4H3,(H,55,62)
InChIKeyZOZLUKICGHTPFN-UHFFFAOYSA-N
XLogP13.68
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.42
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[[2-hydroxy-6-[(3-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305343
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-4-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305341
heptadecan-9-yl 8-[[2-hydroxy-6-[(5-hydroxy-1H-pyrrole-2-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305349
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrazole-5-carbonylamino)hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305326
heptadecan-9-yl 8-[[2-hydroxy-4-(1H-pyrrole-3-carbonylamino)butyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305374
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate
CID 177305323
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 177305366
heptadecan-9-yl 8-[(6-heptan-2-yloxy-6-oxohexyl)-[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]amino]octanoate
CID 177305362

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177305324) is heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1cn(C)cc1O.
What is the InChIKey of heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is ZOZLUKICGHTPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101N3O7/c1-5-8-11-14-17-18-19-25-35-44-63-52(60)39-30-26-34-43-57(45-48(58)36-31-32-41-55-54(62)50-46-56(4)47-51(50)59)42-33-24-20-23-29-40-53(61)64-49(37-27-21-15-12-9-6-2)38-28-22-16-13-10-7-3/h46-49,58-59H,5-45H2,1-4H3,(H,55,62).
What are the key properties of heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?
heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 904.42 g/mol, XLogP of 13.68, 47 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[2-hydroxy-6-[(4-hydroxy-1-methylpyrrole-3-carbonyl)amino]hexyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177305324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).