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Stearoyl-CoA

Athanor · official

C39H70N7O17P3S · 1034 g/mol

IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octadecanethioate

Also called stearoyl coenzyme A

LipidsMetabolitesNucleic acid parts
Open in Athanor
The structure of Stearoyl-CoA
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octadecanethioate
Synonyms
stearoyl coenzyme A, Stearoyl-coenzyme A, stearyl-CoA
+ 36 more

Octadecanoyl-coenzyme A, S-stearoyl-CoA, C18:0-coenzyme A, coenzyme A, stearoyl-, C18:0-CoA, OBC49BV194, DTXSID80863110, S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] octadecanethioate, CHEBI:15541, 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octadecanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} dihydrogen diphosphate), 3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-((3-((2-(octadecanoylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-4-oxobutyl) dihydrogen diphosphate), S-(2-(3-(((2R)-4-((((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) octadecanethioate, RefChem:185412, DTXCID101511380, (((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy(((hydroxy((3-hydroxy-2,2-dimethyl-3-((2-((2-(octadecanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)propoxy))phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acid, Octadecanoyl-CoA, stearyl coenzyme A, S-Stearoylcoenzyme A, Stearoyl coenzyme A, Stearoyl coenzyme A ester, COENZYME A, S-STEARATE, n-Octadecanoyl Coenzyme A, COENZYME A, S-OCTADECANOATE, S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) octadecanethioate, S-octadecanoate, S-stearate CoA, C39H70N7O17P3S, Stearyl-Coenzyme A, S-octadecanoic acid, ST9, EINECS 206-648-2, S-octadecanoate CoA, S-stearate Coenzyme A, 18:0, stearoyl-CoA, S-octadecanoate Coenzyme A, UNII-OBC49BV194

Molecular formula
C39H70N7O17P3S
Empirical formula
C39H70N7O17P3S
Molecular weight
1034 g/mol
Exact mass
1033.37618
CAS number
362-66-3
PubChem CID
94140
Canonical SMILES
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Isomeric SMILES
CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
InChIKey
SIARJEKBADXQJG-LFZQUHGESA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
67
Rings
3
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0.79
H-bond donors
9
H-bond acceptors
18 computed here · PubChem 22
Rotatable bonds
35 computed here · PubChem 36
TPSA (Ų)
363.6 computed here · PubChem 389
Formal charge
0
XLogP3
2.8 PubChem
Complexity
1660 PubChem
Stereocenters
5 defined, 2 undefinedCIP: C31: R · P38: undefined · P42: undefined · C47: R · C49: R · C60: R · C62: S
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

  • C45.30%
  • H6.82%
  • N9.48%
  • O26.30%
  • P8.99%
  • S3.10%

Isotope pattern

100%1033.37647%1034.37919%1035.3795.3%1036.3811.3%1037.3821038.383

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
4.93 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-7.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.39 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 1034.01
  • log P ≤ 5 (Crippen): 4.93
  • H-bond donors ≤ 5: 9
  • H-bond acceptors ≤ 10: 18

Breaks 3 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: Coenza, Smolecule, EvitaChem.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.