Basic information
- CAS
68-60-0- Standard SMILES
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO- InChIKey
UPTAPIKFKZGAGM-FAIYVORSSA-N- Molecular formula
- C21H34O4
- Average molar mass
- 350.5 g/mol
- Monoisotopic mass
- 350.24570956
Overview
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one is a 21-hydroxy steroid.
Names & identifiers
- Preferred name
- Tetrahydro-11-deoxycortisol
- IUPAC
- 1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
- English name
- Tetrahydrocortexolone
- Molecular formula
- C21H34O4
- Molecular weight
- 350.49
Names & synonyms
Tetrahydrodeoxycortisol68-60-0Tetrahydro-11-deoxycortisolTrihydroxypregnanoneTetrahydro compound S1-[(3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanoneDTXSID001018945Tetrahydro-Reichstein's substance S1-((3R,5R,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2-hydroxyethanone3alpha,5beta-THSRefChem:188662DTXCID501476958
Show more names
THSTH 'S'TETRAHYDRO-STETRAHYDRO SUBSTANCE 'S'Tetrahydro Substance ‘S’TETRAHYDRO COMPOUND ''S''11-DEOXYTETRAHYDROCORTISOL
5 beta-pregnane-3alpha,17alpha,21-triol-20-one3 alpha, 17,21-trihydroxy-5 beta-pregnan-20-onepregnan-20-one, 3,17,21-trihydroxy-, (3 alpha,5 beta)-200-691-0Tetrahydro-11-deoxy Cortisol3alpha,17,21-Trihydroxy-5beta-pregnan-20-one3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-oneTetrahydrocortexolone
Database identifiers
- CAS
68-60-0- PubChem CID
- 65555
- DTXSID
DTXSID001018945- ChEBI
CHEBI:34352- EC Number
- 200-691-0
- Nikkaji
- J39.545E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 562
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 224 · 224-226 °C
- Boiling point
- 505.1 · 505.1±30.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.65 · 12.65±0.70(Predicted)
- color
- White
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Applications
UsesA metabolite of Cortisol (H714615).
Suppliers20 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
BOC Sciences16314854226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
ChemeGen 中国18818260767 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: 3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one is a 21-hydroxy steroid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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