[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate

C59H70O6S — CID 59715517

IUPAC[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CSCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H70O6S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-66-55-59(62)65-56(53-63-57(60)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)54-64-58(61)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h1,56H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,32-33,35-36,38-39,41-42,44-45,47-48,50-51,53-55H2,2-3H3
InChIKeyVOZZRODBTIUQIV-UHFFFAOYSA-N
MW907.27 g/mol
LogP11.31
Rot. Bonds35

About [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate

[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 59715517) has the molecular formula C59H70O6S and a molecular weight of 907.27 g/mol. Its IUPAC name is [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate
PubChem CID59715517
Molecular FormulaC59H70O6S
Molecular Weight907.27 g/mol
Exact Mass906.49
IUPAC Name[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CSCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C59H70O6S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-66-55-59(62)65-56(53-63-57(60)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)54-64-58(61)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h1,56H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,32-33,35-36,38-39,41-42,44-45,47-48,50-51,53-55H2,2-3H3
InChIKeyVOZZRODBTIUQIV-UHFFFAOYSA-N
XLogP11.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.27
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate (CID 59715517) is [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CSCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is VOZZRODBTIUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70O6S/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-66-55-59(62)65-56(53-63-57(60)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)54-64-58(61)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h1,56H,5-6,8-9,11-12,14-15,17-18,20-21,23-24,32-33,35-36,38-39,41-42,44-45,47-48,50-51,53-55H2,2-3H3.
What are the key properties of [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate?
[2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 907.27 g/mol, XLogP of 11.31, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 59715517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).