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Delta4-Cholesten-3-one

CAT: 0572-TRC-C432100-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432100-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
601-57-0
Hazard Statement
May cause long lasting harmful effects to aquatic life.
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C27 H44 O
Molecular Weight
384.64
InChI
InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Additionnal Information
IUPAC name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Cholest-4-en-3-one

Cholest-4-en-3-one is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a plant metabolite and a human metabolite. It is a 3-oxo-Delta(4) steroid and a cholestanoid.

CAS Number601-57-0
PubChem CID91477
IUPAC Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC27H44O
Molecular Weight384.6
XLogP8.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity630
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
NYOXRYYXRWJDKP-GYKMGIIDSA-N
Chemical Structure
2D Structure
2D structure of Cholest-4-en-3-one
CAS: 601-57-0
CID: 91477
Formula: C27H44O
MW: 384.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.6
XLogP38.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass384.339216023
Monoisotopic Mass384.339216023
Topological Polar Surface Area17.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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