Basic information
- CAS
1175-06-0- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
JQMQKOQOLPGBBE-ZNCJEFCDSA-N- Molecular formula
- C27H46O2
- Average molar mass
- 402.7 g/mol
- Monoisotopic mass
- 402.34978071
Overview
RN given refers to the (3beta)-isomer; RN for cpd without isomeric designation not avail 5/90
Names & identifiers
- Preferred name
- 6-Ketocholestanol
- IUPAC
- (3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
- English name
- 6-Ketocholestanol
- Molecular formula
- C27H46O2
- Molecular weight
- 402.65
Names & synonyms
6-Ketocholestanol1175-06-06-Oxocholestanol5alpha-Cholestan-3beta-ol-6-one2V12D4A7425alpha-cholestan-6-oxo-3beta-olCholestan-6-one, 3-hydroxy-, (3beta,5alpha)-NSC-1782785alpha-Cholestan-6-one, 3beta-hydroxy-RefChem:1048886-ketocholestan-3beta-ol214-640-5
Show more names
NSC 1782783β-OH-6-one5A-CHOLESTAN-6-ONE6-Ketocholestanol,99%5α-Cholestan-3β-ol-6-one3-hydroxycholestan-6-one3β-Hydroxy-5α-cholestan-6-one
6-Keto Cholestanol(3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one5.alpha.-Cholestan-6-one, 3.beta.-hydroxy-Cholestan-6-one, 3-hydroxy-, (3.beta.,5.alpha.)-3beta-Hydroxy-5alpha-cholestan-6-one(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-oneUNII-2V12D4A742EINECS 214-640-5
Database identifiers
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 612
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
SpringerMaterials PropertiesCrystal structure
Collision Cross Section198.18 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 140 · 140-142 °C
- Boiling point
- 464.74 °C · 464.74°C (rough estimate)
- Density
- 0.9932 · 0.9932 (rough estimate)
- refractive index
- 1.448 · 1.4480 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- color
- White to Off-White
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCholestan-6-one, 3-hydroxy-, (3.beta.,5.alpha.)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- wgk
- 3
- safety_code
- 24/25
Chemistry & industry
Applications
Uses6-KETOCHOLESTANOL is an oxygenated cholesterol which can be used as a ligand for cytosolic-nuclear tumor promoter binding protein
UsesAn oxygenated cholesterol which can be used as a ligand for cytosolic-nuclear tumor promoter binding protein.
Suppliers18 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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