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5a-Cholestan-3-one

CAT: 0127-BUP17663Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17663Size:200 mg
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CAS Number
566-88-1
Synonyms
Coprostanone, 5alpha-Cholestan-3-one
Purity
=98%
Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Chemical Information

5alpha-Cholestan-3-one

5alpha-cholestan-3-one is a 3-oxo-5alpha- steroid that is 5alpha-cholestane substituted by an oxo group at position 3. It has a role as a mammalian metabolite. It is a 3-oxo-5alpha-steroid and a 3-oxocholestane. It derives from a hydride of a 5alpha-cholestane.

CAS Number566-88-1
PubChem CID92128
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC27H46O
Molecular Weight386.7
XLogP8.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity579
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
PESKGJQREUXSRR-UXIWKSIVSA-N
Chemical Structure
2D Structure
2D structure of 5alpha-Cholestan-3-one
CAS: 566-88-1
CID: 92128
Formula: C27H46O
MW: 386.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.7
XLogP38.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass386.354866087
Monoisotopic Mass386.354866087
Topological Polar Surface Area17.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity579
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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