Cholesteryl palmitate
Athanor · official
C43H76O2 · 625.1 g/mol
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Also called cholesteryl ester, cholesterol ester, LDL core lipid
Names and identifiers
- IUPAC name
- [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
- Synonyms
- cholesteryl ester, cholesterol ester, LDL core lipid
+ 38 more
Cholesterol palmitate, Cholesteryl hexadecanoate, Hexadecanoic acid, cholesteryl ester, CHEBI:3663, ZR4D53AD57, DTXSID40889356, NSC-59692, Cholest-5-en-3-ol (3beta)-, 3-hexadecanoate, Cholest-5-en-3-ol (3beta)-, hexadecanoate, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate, ((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) hexadecanoate, RefChem:576071, DTXCID101028618, 210-002-5, Cholesterol, palmitate, Cholest-5-en-3-ol (3.beta.)-, hexadecanoate, 16:0 Cholesterol ester, CE(16:0), cholest-5-en-3beta-yl hexadecanoate, MFCD00003638, Cholest-5-ene-3-beta-yl palmitate, 16:0 Cholesteryl ester, Cholesterol hexadecanoate, Palmitic acid cholesteryl ester, 16:0(CE), (3beta)-cholest-5-en-3-ol hexadecanoate, (3beta)-cholest-5-en-3-yl hexadecanoate, C43H76O2, UNII-ZR4D53AD57, EINECS 210-002-5, NSC 59692, CE 16:0, cholest-5-en-3-yl palmitate, Hexadecanoic acid cholesteryl ester; 5-Cholesten-3ss-ol stearate, cholesterylpalmitate, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl palmitate, 1-palmitoyl-cholesterol, cholesterol 1-palmitoate
- Molecular formula
- C43H76O2
- Empirical formula
- C43H76O2
- Molecular weight
- 625.1 g/mol
- Exact mass
- 624.58453
- CAS number
- 601-34-3
- PubChem CID
- 246520
- Canonical SMILES
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
- Isomeric SMILES
- CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
- InChI
- InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
- InChIKey
- BBJQPKLGPMQWBU-JADYGXMDSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 45
- Rings
- 4
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.93
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 20 computed here · PubChem 21
- TPSA (Ų)
- 26.3
- Formal charge
- 0
- XLogP3
- 16.4 PubChem
- Complexity
- 904 PubChem
- Stereocenters
- 8 definedCIP: C19: S · C24: S · C25: S · C28: R · C29: R · C37: R · C41: S · C42: R
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C82.63%
- H12.26%
- O5.12%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 13.42 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -10.85 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.41 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 625.08
- log P ≤ 5 (Crippen): 13.42
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 2
Breaks 2 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: InvivoChem, Biorbyt, AbaChemScene.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 500 MHz · CDCl3) · Human Metabolome Database (HMDB) (JEOL · 400 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · CDCl3) · SpectraBase
- 13C NMRHuman Metabolome Database (HMDB) (Varian · 25.16 MHz · CDCl3) · Human Metabolome Database (HMDB) (Bruker · CDCl3) · SpectraBase
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · CDCl3)
- GC-MSNIST Mass Spectrometry Data Center
- LC-MSMassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank of North America (MoNA) (SCIEX 5600 · in-silico QTOF · positive)
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.