6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one
Basic information
- CAS
7494-34-0- Standard SMILES
CC(=O)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C- InChIKey
NYJPQNDSCIEILZ-UHFFFAOYSA-N- Molecular formula
- C26H42O2
- Average molar mass
- 386.6 g/mol
- Monoisotopic mass
- 386.31848058
Names & identifiers
- Preferred name
- 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one
- IUPAC
- 6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one
- English name
- 27-Nor-25-ketocholesterol
- Molecular formula
- C26H42O2
- Molecular weight
- 386.61
Names & synonyms
6-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-one27-Nor-25-ketocholesterolHAA49434MFCD00179028NSC148870AKOS03025490127-Norcholest-5-en-25-one, 3-hydroxy-, (3β)-(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one
Database identifiers
- CAS
7494-34-0- PubChem CID
- 288137
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 636
Physicochemical properties
- Melting point
- 102 · 102-110°C
- Boiling point
- 500.546 · 500.546±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.041 · 1.041±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 15.03 · 15.030±0.70(predicted)
- color
- White
- FDA UNII
- 95 H48M26RS · 95H48M26RS
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses27-Nor-25-ketocholesterol is an intermediate in the synthesis of hydroxy derivatives of cholesterol (C432501).
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Compound notes
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