Basic information
- CAS
566-93-8- Standard SMILES
CC(C)CCCC(C)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C- InChIKey
XIWMRKFKSRYSIJ-UHFFFAOYSA-N- Molecular formula
- C27H42O
- Average molar mass
- 382.6 g/mol
- Monoisotopic mass
- 382.32356596
Names & identifiers
- Preferred name
- 10,13-Dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
- English name
- 4,6-Cholestadien-3-one
- Molecular formula
- C27H42O
- Molecular weight
- 382.62
Names & synonyms
NSC11907310,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-oneCHEMBL4799620SCHEMBL12920853NSC-119073DB-0529594,6-Cholestadiene-3-one;Cholesta-4,6-dien-3-one;4,6-CHOLESTADIEN-3-ONE;3-KETO-4,6-CHOLESTADIENE;6-DEHYDROCHOLESTENONECholesta-4,6-dien-3-one6-DEHYDROCHOLESTENONE4,6-Cholestadien-3-one4,6-Cholestadiene-3-one3-KETO-4,6-CHOLESTADIENE
Database identifiers
- CAS
566-93-8- PubChem CID
- 273688
- ChEMBL
CHEMBL4799620
Properties
Computed structural properties
- XLogP
- 8.3
- 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
- 670
Physicochemical properties
- Melting point
- 55 · 55-60°C
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Light Yellow to Orange
Chemistry & industry
Applications
UsesA metabolite of Cholesterol (C432501).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers12 total
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]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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