Basic information
- CAS
15600-08-5- Standard SMILES
CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C- InChIKey
PESKGJQREUXSRR-UHFFFAOYSA-N- Molecular formula
- C27H46O
- Average molar mass
- 386.7 g/mol
Names & identifiers
- Preferred name
- Cholestan-3-one
- IUPAC
- 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
Cholestan-3-oneCholestan-3-one, (5.beta.)-Cholestan-3-one, (5.alpha.)-Cholestan-3-one #3-Keto-5alpha-cholestane5-alpha-Cholestan-3-oneCholestanone, (5.alpha.)-NSC-1794035.alpha.-Cholestan-3-oneCHEMBL4783044SCHEMBL14078297PESKGJQREUXSRR-UHFFFAOYSA-N
Show more names
NSC11920NSC-11920NSC119031NSC179403s5125AKOS004903947DB-053542NS00003178
Database identifiers
- CAS
15600-08-5、566-88-1、601-53-6- PubChem CID
- 85881
- ChEMBL
CHEMBL4783044、CHEMBL69941
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 579
Experimental & physicochemical properties
Collision Cross Section
205.44 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
187.2 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
3 records
Compound notes
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