Sodium deoxycholate

Athanor · official

C₂₄H₃₉NaO₄ · 414.6 g/mol

IUPAC name: sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Also called deoxycholate, bile salt detergent, DOC

Reagents

Open in Athanor

Drawn from its SMILES with RDKit

WarningHarmful if swallowed · May cause respiratory irritation

Names and identifiers

IUPAC name: sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Synonyms: deoxycholate, bile salt detergent, DOC
+ 38 more
Deoxycholic acid sodium salt, Sodium desoxycholate, Deoxycholate sodium, Desoxycholate sodium, Sodium 7-deoxycholate, Na-Desoxycholat, Na-Desoxycholat [German], CCRIS 655, DTXSID5033389, EINECS 206-132-7, UNII-436LS6U35Y, Dihydroxy 3-12 cholanate de Na [French], ATX 101, Dihydroxy 3-12 cholanate de Na, 436LS6U35Y, Natrium-3-alpha,12-alpha-dihydroxycholanat [German], Natrium-3-alpha,12-alpha-dihydroxycholanat, DTXCID3013389, SODIUM DESOXYCHOLATE [II], sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate, NSC 681065, 5-beta-Cholan-24-oic acid, 3-alpha,12-alpha-dihydroxy-, sodium salt, 3,12-Dihydroxy-cholan-24-oic acid monosodium salt, (3-alpha,5-beta,12-alpha)-, Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3-alpha,5-beta,12-alpha)-, SODIUM DESOXYCHOLATE (II), ATX101, NaDesoxycholat, Sodium 7deoxycholate, RefChem:183853, Dihydroxy 312 cholanate de Na, SODIUM DEOXYCHOLATE [INCI], Natrium3alpha,12alphadihydroxycholanat, Sodium 3alpha,12alphadihydroxy5betacholan24oate, 3alpha,12alphaDihydroxy5betacholan24oic acid sodium salt, 5betaCholan24oic acid, 3alpha,12alphadihydroxy, sodium salt, 3,12Dihydroxycholan24oic acid monosodium salt, (3alpha,5beta,12alpha), Cholan24oic acid, 3,12dihydroxy, monosodium salt, (3alpha,5beta,12alpha), 3,12-Dihydroxy-cholan-24-oic acid monosodium salt, (3-alpha,5-beta,12-alpha)-(9CI)
Molecular formula: C₂₄H₃₉NaO₄
Empirical formula: C₂₄H₃₉NaO₄
Molecular weight: 414.6 g/mol
Exact mass: 414.27460
CAS number: 302-95-4
PubChem CID: 23668196
Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
InChI: InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
InChIKey: FHHPUSMSKHSNKW-SMOYURAASA-M
Molfile

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

Calculated

Heavy atoms: 29
Rings: 4
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.96
H-bond donors: 2
H-bond acceptors: 4
Rotatable bonds: 4
TPSA (Å²): 80.6
Formal charge: 0
Complexity: 612 PubChem
Stereocenters: 10 definedCIP: C2: R · C8: R · C11: S · C12: R · C15: R · C17: R · C21: S · C23: S · C25: S · C27: 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

C69.53%
H9.48%
Na5.55%
O15.44%

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: 0.15 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.86 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 414.56
log P ≤ 5 (Crippen): 0.15
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 4

Passes all 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

Warning

Most widely reported: 111 company reports to ECHA. Source [1].

Harmful or irritant

H302Harmful if swallowed (66.7% of reports)
H335May cause respiratory irritation (54.1% of reports)

Precautionary statements: P261, P264, P270, P271, P301+P317, P304+P340, P319, P330, P403+P233, P405, P501

View all classifications (2)

[1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 33.3% (37 of 111) of reports.
[1] European Chemicals Agency (ECHA) · 111 reports · WarningH302, H335

Safety data sheets on the supplier’s page: Alfa Chemistry, Biorbyt, Chemenu Inc..

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

Spectra

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]SpectraBase · Linked only · 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.