[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

C52H102O5 — CID 134746023

IUPAC[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(55)57-50(48-53)49-56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50,53H,3-49H2,1-2H3/t50-/m0/s1
InChIKeyLCPXMXSYGDZBTF-DPDRHGIRSA-N
MW807.38 g/mol
LogP17.03
Rot. Bonds49

About [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 134746023) has the molecular formula C52H102O5 and a molecular weight of 807.38 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
PubChem CID134746023
Molecular FormulaC52H102O5
Molecular Weight807.38 g/mol
Exact Mass806.77
IUPAC Name[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(55)57-50(48-53)49-56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50,53H,3-49H2,1-2H3/t50-/m0/s1
InChIKeyLCPXMXSYGDZBTF-DPDRHGIRSA-N
XLogP17.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds49
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.38
LogP ≤ 517.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (CID 134746023) is [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The InChIKey is LCPXMXSYGDZBTF-DPDRHGIRSA-N. The full InChI is InChI=1S/C52H102O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-52(55)57-50(48-53)49-56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50,53H,3-49H2,1-2H3/t50-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
[(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 807.38 g/mol, XLogP of 17.03, 49 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134746023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).